GENERAL INFO

Title: 000292260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10S3
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: -1694.61607546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 5.7304 0.0516 5.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3256 -123.1001 -112.7255 -0.0482 9.6882 -0.0897

JOB |

Energies

Energy Value Units
SCF Done: -1694.61611357 Eh
Zero-point correction 0.186736 Eh
Thermal correction to Energy 0.201641 Eh
Thermal correction to Enthalpy 0.202585 Eh
Thermal correction to Gibbs Free Energy 0.142563 Eh
Sum of electronic and zero-point Energies -1694.429378 Eh
Sum of electronic and thermal Energies -1694.414473 Eh
Sum of electronic and thermal Enthalpies -1694.413528 Eh
Sum of electronic and thermal Free Energies -1694.473550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7306 0.0013 0.0012 5.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3451 -113.0975 -109.9545 -0.0025 -0.0003 -9.6345

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