GENERAL INFO

Title: 000274146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NS2
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: -1312.71793366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4257 0.3314 0.0056 5.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4505 -87.0368 -107.2281 -1.5590 0.0125 -0.0232

JOB |

Energies

Energy Value Units
SCF Done: -1312.71795453 Eh
Zero-point correction 0.177251 Eh
Thermal correction to Energy 0.189345 Eh
Thermal correction to Enthalpy 0.190289 Eh
Thermal correction to Gibbs Free Energy 0.138301 Eh
Sum of electronic and zero-point Energies -1312.540704 Eh
Sum of electronic and thermal Energies -1312.528610 Eh
Sum of electronic and thermal Enthalpies -1312.527665 Eh
Sum of electronic and thermal Free Energies -1312.579653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4109 -0.5176 0.0017 5.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7726 -86.9691 -107.2288 0.7909 0.0027 0.0010

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