GENERAL INFO

Title: 000169405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 2 S 2
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: -1520.66655804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9879 -0.4370 1.5018 9.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7065 -127.1349 -122.7655 24.0500 -6.5816 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -1520.66655970 Eh
Zero-point correction 0.244049 Eh
Thermal correction to Energy 0.262173 Eh
Thermal correction to Enthalpy 0.263117 Eh
Thermal correction to Gibbs Free Energy 0.196045 Eh
Sum of electronic and zero-point Energies -1520.422511 Eh
Sum of electronic and thermal Energies -1520.404387 Eh
Sum of electronic and thermal Enthalpies -1520.403443 Eh
Sum of electronic and thermal Free Energies -1520.470515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9608 -0.9112 -1.4490 9.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7960 -124.8520 -122.7786 -23.6449 -7.1658 0.0017

Report data Creative Commons License
This HTML file Creative Commons License