GENERAL INFO

Title: 000263982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167279
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: -1541.22480545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4185 1.2499 -1.7815 5.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4485 -92.7813 -89.6672 2.4228 -4.3964 4.6824

JOB |

Energies

Energy Value Units
SCF Done: -1541.22477791 Eh
Zero-point correction 0.143373 Eh
Thermal correction to Energy 0.154541 Eh
Thermal correction to Enthalpy 0.155485 Eh
Thermal correction to Gibbs Free Energy 0.104409 Eh
Sum of electronic and zero-point Energies -1541.081405 Eh
Sum of electronic and thermal Energies -1541.070237 Eh
Sum of electronic and thermal Enthalpies -1541.069293 Eh
Sum of electronic and thermal Free Energies -1541.120369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4684 2.0433 0.1321 5.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4662 -95.0024 -87.0349 2.8168 0.3762 -2.9883

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