GENERAL INFO

Title: 000076882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48449
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: -1540.01852149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8352 2.9402 0.1168 3.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1654 -96.0818 -87.3325 4.0422 0.1786 -0.1527

JOB |

Energies

Energy Value Units
SCF Done: -1540.01854544 Eh
Zero-point correction 0.120129 Eh
Thermal correction to Energy 0.130204 Eh
Thermal correction to Enthalpy 0.131148 Eh
Thermal correction to Gibbs Free Energy 0.083198 Eh
Sum of electronic and zero-point Energies -1539.898417 Eh
Sum of electronic and thermal Energies -1539.888342 Eh
Sum of electronic and thermal Enthalpies -1539.887397 Eh
Sum of electronic and thermal Free Energies -1539.935348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7086 -3.0177 0.0356 3.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6901 -95.5775 -87.3410 -1.4823 0.0121 0.3068

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