GENERAL INFO

Title: 000140045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1088.03185274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5234 6.0022 2.4592 6.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2866 -117.7960 -106.0295 10.4160 2.3879 -10.3888

JOB |

Energies

Energy Value Units
SCF Done: -1088.03182108 Eh
Zero-point correction 0.217761 Eh
Thermal correction to Energy 0.233237 Eh
Thermal correction to Enthalpy 0.234181 Eh
Thermal correction to Gibbs Free Energy 0.172740 Eh
Sum of electronic and zero-point Energies -1087.814060 Eh
Sum of electronic and thermal Energies -1087.798584 Eh
Sum of electronic and thermal Enthalpies -1087.797640 Eh
Sum of electronic and thermal Free Energies -1087.859081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8404 -6.3565 -0.7799 6.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9295 -120.7719 -100.1391 11.3300 2.7580 0.2649

Report data Creative Commons License
This HTML file Creative Commons License