GENERAL INFO

Title: 000292326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NS2
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: -1159.27470799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6867 3.6960 0.0011 4.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6881 -79.5491 -83.0083 7.8665 -0.0009 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1159.27470191 Eh
Zero-point correction 0.129755 Eh
Thermal correction to Energy 0.139698 Eh
Thermal correction to Enthalpy 0.140642 Eh
Thermal correction to Gibbs Free Energy 0.093439 Eh
Sum of electronic and zero-point Energies -1159.144947 Eh
Sum of electronic and thermal Energies -1159.135004 Eh
Sum of electronic and thermal Enthalpies -1159.134060 Eh
Sum of electronic and thermal Free Energies -1159.181263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1094 -3.4724 0.0011 4.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3278 -77.8595 -83.0067 8.2267 0.0009 -0.0006

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