GENERAL INFO

Title: 000252191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2N4OS
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: -845.208096101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0300 0.9695 -0.3675 9.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4465 -65.5927 -63.2737 -4.4541 -0.2250 0.1562

JOB |

Energies

Energy Value Units
SCF Done: -845.208079287 Eh
Zero-point correction 0.066902 Eh
Thermal correction to Energy 0.074635 Eh
Thermal correction to Enthalpy 0.075579 Eh
Thermal correction to Gibbs Free Energy 0.033762 Eh
Sum of electronic and zero-point Energies -845.141177 Eh
Sum of electronic and thermal Energies -845.133444 Eh
Sum of electronic and thermal Enthalpies -845.132500 Eh
Sum of electronic and thermal Free Energies -845.174317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8189 2.2001 0.0001 9.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7686 -66.1253 -63.2953 3.4779 -0.0055 0.0027

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