GENERAL INFO

Title: 000258717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O
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: -681.628039793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9198 2.4976 -0.5006 3.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8213 -104.1776 -87.4175 -12.6549 6.0052 2.2286

JOB |

Energies

Energy Value Units
SCF Done: -681.628068247 Eh
Zero-point correction 0.216658 Eh
Thermal correction to Energy 0.228582 Eh
Thermal correction to Enthalpy 0.229526 Eh
Thermal correction to Gibbs Free Energy 0.177779 Eh
Sum of electronic and zero-point Energies -681.411411 Eh
Sum of electronic and thermal Energies -681.399486 Eh
Sum of electronic and thermal Enthalpies -681.398542 Eh
Sum of electronic and thermal Free Energies -681.450290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9906 2.4924 -0.0424 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1476 -103.4106 -87.5587 15.2428 1.7802 1.4884

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