GENERAL INFO

Title: 000280154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O
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: -679.114029502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0983 -3.0319 1.1092 3.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4126 -83.6638 -87.0112 -12.3715 5.0898 -3.3893

JOB |

Energies

Energy Value Units
SCF Done: -679.114023881 Eh
Zero-point correction 0.165076 Eh
Thermal correction to Energy 0.177267 Eh
Thermal correction to Enthalpy 0.178212 Eh
Thermal correction to Gibbs Free Energy 0.125134 Eh
Sum of electronic and zero-point Energies -678.948948 Eh
Sum of electronic and thermal Energies -678.936756 Eh
Sum of electronic and thermal Enthalpies -678.935812 Eh
Sum of electronic and thermal Free Energies -678.988890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7992 3.2616 -0.5956 3.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1615 -84.1329 -89.4781 -11.8924 0.9478 1.6348

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