GENERAL INFO

Title: 000035792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1465.09205896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5587 1.9348 -1.0627 2.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1041 -81.7643 -84.7174 2.6840 -1.7509 -4.2076

JOB |

Energies

Energy Value Units
SCF Done: -1465.09208383 Eh
Zero-point correction 0.130823 Eh
Thermal correction to Energy 0.140777 Eh
Thermal correction to Enthalpy 0.141722 Eh
Thermal correction to Gibbs Free Energy 0.093517 Eh
Sum of electronic and zero-point Energies -1464.961261 Eh
Sum of electronic and thermal Energies -1464.951306 Eh
Sum of electronic and thermal Enthalpies -1464.950362 Eh
Sum of electronic and thermal Free Energies -1464.998567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4989 -1.0709 1.9462 2.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6796 -84.1943 -80.8526 0.1809 -3.4625 -4.7044

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