GENERAL INFO

Title: 000252424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O2S
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: -1230.89299921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6802 1.1223 -0.2953 4.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8853 -115.9834 -117.8508 -2.6563 -4.9220 -4.2355

JOB |

Energies

Energy Value Units
SCF Done: -1230.89298430 Eh
Zero-point correction 0.230684 Eh
Thermal correction to Energy 0.248119 Eh
Thermal correction to Enthalpy 0.249063 Eh
Thermal correction to Gibbs Free Energy 0.182784 Eh
Sum of electronic and zero-point Energies -1230.662300 Eh
Sum of electronic and thermal Energies -1230.644865 Eh
Sum of electronic and thermal Enthalpies -1230.643921 Eh
Sum of electronic and thermal Free Energies -1230.710201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5606 -0.9906 -1.2111 4.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6692 -121.5110 -112.7807 -5.3857 1.7168 1.7106

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