GENERAL INFO

Title: terbutryne_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403001
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1064.76805698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7106 -1.6075 0.7534 5.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5223 -84.9234 -109.0770 7.5346 -1.3665 -1.0345

JOB |

Energies

Energy Value Units
SCF Done: -1064.76805697 Eh
Zero-point correction 0.295019 Eh
Thermal correction to Energy 0.313368 Eh
Thermal correction to Enthalpy 0.314312 Eh
Thermal correction to Gibbs Free Energy 0.248384 Eh
Sum of electronic and zero-point Energies -1064.473038 Eh
Sum of electronic and thermal Energies -1064.454689 Eh
Sum of electronic and thermal Enthalpies -1064.453745 Eh
Sum of electronic and thermal Free Energies -1064.519672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7106 -1.6075 0.7534 5.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5223 -84.9234 -109.0770 7.5346 -1.3665 -1.0345

JOB |

Energies

Energy Value Units
SCF Done: -1064.76805697 Eh

Energy Value Units
HF -1064.768057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7106 -1.6075 0.7534 5.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5223 -84.9234 -109.0770 7.5346 -1.3665 -1.0345

JOB |

Energies

Energy Value Units
SCF Done: -1064.76805697 Eh

Energy Value Units
HF -1064.768057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7106 -1.6075 0.7534 5.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5223 -84.9234 -109.0770 7.5346 -1.3665 -1.0345

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1064.81965026 Eh

Energy Value Units
HF -1064.8196503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5999 -1.5819 0.7205 4.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0023 -84.6283 -108.7285 7.3588 -1.3727 -1.1155

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