GENERAL INFO

Title: 000225956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8S3
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: -1541.17103661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4426 -4.4686 -1.1494 5.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2260 -95.9503 -88.4178 4.7020 -1.6870 -4.8975

JOB |

Energies

Energy Value Units
SCF Done: -1541.17102986 Eh
Zero-point correction 0.139150 Eh
Thermal correction to Energy 0.151834 Eh
Thermal correction to Enthalpy 0.152778 Eh
Thermal correction to Gibbs Free Energy 0.097892 Eh
Sum of electronic and zero-point Energies -1541.031880 Eh
Sum of electronic and thermal Energies -1541.019196 Eh
Sum of electronic and thermal Enthalpies -1541.018252 Eh
Sum of electronic and thermal Free Energies -1541.073138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8749 1.8283 -0.3864 5.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5074 -94.7014 -85.0377 1.2324 0.1686 -0.8415

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