GENERAL INFO

Title: 000002194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 1 S 3
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: -1654.41143351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3125 0.2618 -1.9404 7.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4129 -108.0002 -98.5678 2.3593 4.0434 -1.4300

JOB |

Energies

Energy Value Units
SCF Done: -1654.41144746 Eh
Zero-point correction 0.151933 Eh
Thermal correction to Energy 0.165506 Eh
Thermal correction to Enthalpy 0.166450 Eh
Thermal correction to Gibbs Free Energy 0.110091 Eh
Sum of electronic and zero-point Energies -1654.259514 Eh
Sum of electronic and thermal Energies -1654.245942 Eh
Sum of electronic and thermal Enthalpies -1654.244998 Eh
Sum of electronic and thermal Free Energies -1654.301357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3691 1.6937 0.3608 7.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5774 -100.0282 -107.5853 2.8667 3.6793 2.5865

Report data Creative Commons License
This HTML file Creative Commons License