GENERAL INFO

Title: 000256230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163036
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: -890.768332908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7685 1.8789 0.2941 3.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7467 -72.8075 -73.3309 -14.1673 -1.0262 -0.3086

JOB |

Energies

Energy Value Units
SCF Done: -890.768318958 Eh
Zero-point correction 0.139336 Eh
Thermal correction to Energy 0.150655 Eh
Thermal correction to Enthalpy 0.151599 Eh
Thermal correction to Gibbs Free Energy 0.100837 Eh
Sum of electronic and zero-point Energies -890.628983 Eh
Sum of electronic and thermal Energies -890.617664 Eh
Sum of electronic and thermal Enthalpies -890.616720 Eh
Sum of electronic and thermal Free Energies -890.667482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7096 1.9850 0.0013 3.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3197 -73.3446 -73.2867 -14.2705 0.0481 0.0147

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