GENERAL INFO

Title: terbutryne_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403008
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19N5S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1064.77746390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7015 3.7306 0.2511 4.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1615 -96.3689 -108.7972 11.4162 0.5943 1.0065

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Energies

Energy Value Units
SCF Done: -1064.77746390 Eh
Zero-point correction 0.295197 Eh
Thermal correction to Energy 0.313542 Eh
Thermal correction to Enthalpy 0.314487 Eh
Thermal correction to Gibbs Free Energy 0.248459 Eh
Sum of electronic and zero-point Energies -1064.482267 Eh
Sum of electronic and thermal Energies -1064.463922 Eh
Sum of electronic and thermal Enthalpies -1064.462977 Eh
Sum of electronic and thermal Free Energies -1064.529005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7015 3.7306 0.2511 4.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1615 -96.3689 -108.7972 11.4162 0.5943 1.0065

JOB |

Energies

Energy Value Units
SCF Done: -1064.77746390 Eh

Energy Value Units
HF -1064.7774639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7015 3.7306 0.2511 4.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1615 -96.3689 -108.7972 11.4162 0.5943 1.0065

JOB |

Energies

Energy Value Units
SCF Done: -1064.77746390 Eh

Energy Value Units
HF -1064.7774639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7015 3.7306 0.2511 4.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1615 -96.3689 -108.7972 11.4162 0.5943 1.0065

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1064.82913420 Eh

Energy Value Units
HF -1064.8291342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6391 3.6434 0.2545 4.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9027 -95.9577 -108.4485 11.2663 0.5901 1.0689

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