GENERAL INFO

Title: 000252916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N6S
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: -880.641791956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3112 -0.0924 -0.1537 3.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5999 -76.0565 -68.8863 -0.4326 -0.0634 0.6740

JOB |

Energies

Energy Value Units
SCF Done: -880.641750649 Eh
Zero-point correction 0.096407 Eh
Thermal correction to Energy 0.105963 Eh
Thermal correction to Enthalpy 0.106907 Eh
Thermal correction to Gibbs Free Energy 0.060816 Eh
Sum of electronic and zero-point Energies -880.545344 Eh
Sum of electronic and thermal Energies -880.535788 Eh
Sum of electronic and thermal Enthalpies -880.534843 Eh
Sum of electronic and thermal Free Energies -880.580935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3093 0.2155 0.0078 3.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4846 -75.9684 -68.8204 -1.1701 -0.0611 -0.0182

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