GENERAL INFO

Title: 000076982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -1540.02595022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4521 0.1991 -0.3859 5.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2313 -94.9859 -87.8502 4.3764 -2.7826 -3.8785

JOB |

Energies

Energy Value Units
SCF Done: -1540.02595605 Eh
Zero-point correction 0.120550 Eh
Thermal correction to Energy 0.131403 Eh
Thermal correction to Enthalpy 0.132348 Eh
Thermal correction to Gibbs Free Energy 0.082229 Eh
Sum of electronic and zero-point Energies -1539.905406 Eh
Sum of electronic and thermal Energies -1539.894553 Eh
Sum of electronic and thermal Enthalpies -1539.893609 Eh
Sum of electronic and thermal Free Energies -1539.943727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4662 0.1843 -0.0092 5.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8769 -86.7854 -95.7710 -5.3509 1.2624 3.0842

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