GENERAL INFO

Title: 000285126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N6O
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: -750.452735315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6279 -3.5224 0.0102 3.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7218 -99.4905 -94.8802 -1.0536 0.0134 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -750.452735530 Eh
Zero-point correction 0.171522 Eh
Thermal correction to Energy 0.184659 Eh
Thermal correction to Enthalpy 0.185603 Eh
Thermal correction to Gibbs Free Energy 0.129527 Eh
Sum of electronic and zero-point Energies -750.281214 Eh
Sum of electronic and thermal Energies -750.268077 Eh
Sum of electronic and thermal Enthalpies -750.267133 Eh
Sum of electronic and thermal Free Energies -750.323208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6268 -3.5226 0.0007 3.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7844 -99.4276 -94.8802 -0.9007 0.0026 0.0011

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