GENERAL INFO

Title: 000142630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1579.25517849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9608 0.0000 0.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9168 -99.1580 -97.4940 -0.0001 -4.2689 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1579.25518495 Eh
Zero-point correction 0.148789 Eh
Thermal correction to Energy 0.160051 Eh
Thermal correction to Enthalpy 0.160995 Eh
Thermal correction to Gibbs Free Energy 0.111021 Eh
Sum of electronic and zero-point Energies -1579.106396 Eh
Sum of electronic and thermal Energies -1579.095134 Eh
Sum of electronic and thermal Enthalpies -1579.094190 Eh
Sum of electronic and thermal Free Energies -1579.144164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9606 0.0000 0.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4150 -99.0650 -96.9962 0.0000 4.4443 0.0000

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