GENERAL INFO

Title: 000087152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57096
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: -1364.70481657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8928 0.2998 4.3164 8.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9691 -98.0073 -99.4012 -7.0083 17.2816 1.4009

JOB |

Energies

Energy Value Units
SCF Done: -1364.70483046 Eh
Zero-point correction 0.150721 Eh
Thermal correction to Energy 0.164695 Eh
Thermal correction to Enthalpy 0.165639 Eh
Thermal correction to Gibbs Free Energy 0.109794 Eh
Sum of electronic and zero-point Energies -1364.554109 Eh
Sum of electronic and thermal Energies -1364.540135 Eh
Sum of electronic and thermal Enthalpies -1364.539191 Eh
Sum of electronic and thermal Free Energies -1364.595036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8472 0.0697 4.3980 8.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5380 -98.5970 -99.7865 -5.4089 -16.4072 -1.3432

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