GENERAL INFO

Title: 000243137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O2S
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: -890.744353379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8526 5.9458 -0.7640 6.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5417 -84.1236 -73.2263 -6.5849 2.4049 1.9572

JOB |

Energies

Energy Value Units
SCF Done: -890.744321297 Eh
Zero-point correction 0.138218 Eh
Thermal correction to Energy 0.149961 Eh
Thermal correction to Enthalpy 0.150906 Eh
Thermal correction to Gibbs Free Energy 0.099952 Eh
Sum of electronic and zero-point Energies -890.606103 Eh
Sum of electronic and thermal Energies -890.594360 Eh
Sum of electronic and thermal Enthalpies -890.593416 Eh
Sum of electronic and thermal Free Energies -890.644369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0610 -5.9612 -0.0034 6.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3781 -87.1155 -73.0593 7.1508 0.0034 -0.0206

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