GENERAL INFO

Title: 000247450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149982
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: -604.291823874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8004 -4.4208 -1.8118 12.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1408 -72.7966 -76.4780 5.6500 2.3150 0.0757

JOB |

Energies

Energy Value Units
SCF Done: -604.291812595 Eh
Zero-point correction 0.178929 Eh
Thermal correction to Energy 0.190666 Eh
Thermal correction to Enthalpy 0.191611 Eh
Thermal correction to Gibbs Free Energy 0.139949 Eh
Sum of electronic and zero-point Energies -604.112884 Eh
Sum of electronic and thermal Energies -604.101146 Eh
Sum of electronic and thermal Enthalpies -604.100202 Eh
Sum of electronic and thermal Free Energies -604.151863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9031 4.0616 -1.9736 12.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4492 -72.8362 -76.4086 6.1220 -2.7972 -0.3266

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