GENERAL INFO

Title: 000135682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -1425.73560694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4087 -1.9390 8.6846 12.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8055 -130.6634 -163.6769 16.0757 5.2283 16.4988

JOB |

Energies

Energy Value Units
SCF Done: -1425.73561052 Eh
Zero-point correction 0.345282 Eh
Thermal correction to Energy 0.368956 Eh
Thermal correction to Enthalpy 0.369900 Eh
Thermal correction to Gibbs Free Energy 0.288185 Eh
Sum of electronic and zero-point Energies -1425.390329 Eh
Sum of electronic and thermal Energies -1425.366655 Eh
Sum of electronic and thermal Enthalpies -1425.365710 Eh
Sum of electronic and thermal Free Energies -1425.447425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5105 5.0093 -7.2372 12.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4013 -141.8347 -158.3007 -11.9783 -10.2437 17.9881

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