GENERAL INFO

Title: 000006870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 2 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: -1364.87481695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2732 -1.4048 -0.7290 1.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3470 -102.6823 -100.8851 13.1221 0.7105 -5.3987

JOB |

Energies

Energy Value Units
SCF Done: -1364.87481463 Eh
Zero-point correction 0.153102 Eh
Thermal correction to Energy 0.167220 Eh
Thermal correction to Enthalpy 0.168164 Eh
Thermal correction to Gibbs Free Energy 0.111632 Eh
Sum of electronic and zero-point Energies -1364.721713 Eh
Sum of electronic and thermal Energies -1364.707595 Eh
Sum of electronic and thermal Enthalpies -1364.706650 Eh
Sum of electronic and thermal Free Energies -1364.763183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0617 1.6051 0.0091 1.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5759 -108.6342 -98.1232 -4.4388 -0.0061 0.0178

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