GENERAL INFO

Title: 000274154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O
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: -604.305351321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2661 2.6829 0.2753 2.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0266 -81.3627 -77.0298 -0.6384 0.7720 -0.8134

JOB |

Energies

Energy Value Units
SCF Done: -604.305350701 Eh
Zero-point correction 0.178725 Eh
Thermal correction to Energy 0.190467 Eh
Thermal correction to Enthalpy 0.191411 Eh
Thermal correction to Gibbs Free Energy 0.140616 Eh
Sum of electronic and zero-point Energies -604.126626 Eh
Sum of electronic and thermal Energies -604.114884 Eh
Sum of electronic and thermal Enthalpies -604.113939 Eh
Sum of electronic and thermal Free Energies -604.164734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2422 2.6846 0.2811 2.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9411 -81.4088 -77.0633 -0.2156 0.7321 -0.8761

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