GENERAL INFO

Title: 000142840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 S 2
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: -1159.26889382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5371 2.0307 0.8736 5.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6328 -66.1351 -82.3326 3.4088 0.0911 2.3743

JOB |

Energies

Energy Value Units
SCF Done: -1159.26887322 Eh
Zero-point correction 0.127795 Eh
Thermal correction to Energy 0.138840 Eh
Thermal correction to Enthalpy 0.139785 Eh
Thermal correction to Gibbs Free Energy 0.088610 Eh
Sum of electronic and zero-point Energies -1159.141078 Eh
Sum of electronic and thermal Energies -1159.130033 Eh
Sum of electronic and thermal Enthalpies -1159.129089 Eh
Sum of electronic and thermal Free Energies -1159.180263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0462 -0.0619 0.0140 5.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0756 -66.8436 -82.8197 -4.2491 -0.0676 0.0308

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