GENERAL INFO

Title: 000227679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4N2O2S
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: -888.324102749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1907 1.3936 1.5307 4.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6156 -85.1771 -67.7761 -9.4142 -9.1867 -0.7349

JOB |

Energies

Energy Value Units
SCF Done: -888.324076293 Eh
Zero-point correction 0.092974 Eh
Thermal correction to Energy 0.103410 Eh
Thermal correction to Enthalpy 0.104355 Eh
Thermal correction to Gibbs Free Energy 0.054487 Eh
Sum of electronic and zero-point Energies -888.231102 Eh
Sum of electronic and thermal Energies -888.220666 Eh
Sum of electronic and thermal Enthalpies -888.219722 Eh
Sum of electronic and thermal Free Energies -888.269589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3944 -1.1790 1.0697 4.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4061 -83.0474 -67.1192 -12.3593 7.2220 -3.0834

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