GENERAL INFO

Title: 000251994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O2S
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: -966.677650497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8800 1.9729 4.7157 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2245 -95.4056 -88.8112 -9.0753 13.3661 -3.0722

JOB |

Energies

Energy Value Units
SCF Done: -966.677659108 Eh
Zero-point correction 0.146612 Eh
Thermal correction to Energy 0.160105 Eh
Thermal correction to Enthalpy 0.161049 Eh
Thermal correction to Gibbs Free Energy 0.105162 Eh
Sum of electronic and zero-point Energies -966.531047 Eh
Sum of electronic and thermal Energies -966.517554 Eh
Sum of electronic and thermal Enthalpies -966.516610 Eh
Sum of electronic and thermal Free Energies -966.572497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4548 -3.6244 3.6825 5.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9145 -95.2007 -88.7084 -5.8685 -13.9376 -0.1380

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