GENERAL INFO

Title: 000073220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 O 1 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: -1332.46781900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.4972 -1.6478 3.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6363 -106.3259 -103.6448 -0.0014 -0.0006 -0.8073

JOB |

Energies

Energy Value Units
SCF Done: -1332.46781477 Eh
Zero-point correction 0.161576 Eh
Thermal correction to Energy 0.173895 Eh
Thermal correction to Enthalpy 0.174840 Eh
Thermal correction to Gibbs Free Energy 0.122916 Eh
Sum of electronic and zero-point Energies -1332.306238 Eh
Sum of electronic and thermal Energies -1332.293919 Eh
Sum of electronic and thermal Enthalpies -1332.292975 Eh
Sum of electronic and thermal Free Energies -1332.344899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.4739 1.6964 3.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6363 -106.2752 -103.0014 0.0000 0.0000 0.1552

Report data Creative Commons License
This HTML file Creative Commons License