GENERAL INFO

Title: 000292657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N4OS
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: -847.709948427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5766 0.4436 -0.1643 6.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8378 -67.3887 -69.0947 11.6614 10.4775 -0.9217

JOB |

Energies

Energy Value Units
SCF Done: -847.709948240 Eh
Zero-point correction 0.113097 Eh
Thermal correction to Energy 0.122560 Eh
Thermal correction to Enthalpy 0.123504 Eh
Thermal correction to Gibbs Free Energy 0.078055 Eh
Sum of electronic and zero-point Energies -847.596852 Eh
Sum of electronic and thermal Energies -847.587389 Eh
Sum of electronic and thermal Enthalpies -847.586444 Eh
Sum of electronic and thermal Free Energies -847.631893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5681 -0.5779 0.0147 6.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0928 -72.6264 -67.3222 13.1109 0.0447 -0.0262

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