GENERAL INFO

Title: 000220481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133398
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: -604.302919665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2786 -6.2083 0.8543 7.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7933 -84.3683 -76.3414 -15.8217 -0.8612 -2.3536

JOB |

Energies

Energy Value Units
SCF Done: -604.302905742 Eh
Zero-point correction 0.177745 Eh
Thermal correction to Energy 0.190485 Eh
Thermal correction to Enthalpy 0.191429 Eh
Thermal correction to Gibbs Free Energy 0.138073 Eh
Sum of electronic and zero-point Energies -604.125161 Eh
Sum of electronic and thermal Energies -604.112421 Eh
Sum of electronic and thermal Enthalpies -604.111477 Eh
Sum of electronic and thermal Free Energies -604.164833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6540 -5.9738 -0.9927 7.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2507 -87.2550 -76.2521 14.5655 -0.5938 2.1122

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