GENERAL INFO

Title: 000221159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5
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: -545.175648882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2561 -2.1204 0.2757 3.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7480 -73.0639 -72.3506 6.9500 -0.8177 0.3053

JOB |

Energies

Energy Value Units
SCF Done: -545.175649132 Eh
Zero-point correction 0.164363 Eh
Thermal correction to Energy 0.174732 Eh
Thermal correction to Enthalpy 0.175676 Eh
Thermal correction to Gibbs Free Energy 0.128102 Eh
Sum of electronic and zero-point Energies -545.011286 Eh
Sum of electronic and thermal Energies -545.000917 Eh
Sum of electronic and thermal Enthalpies -544.999973 Eh
Sum of electronic and thermal Free Energies -545.047547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2679 -2.1200 0.0083 3.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3557 -73.4531 -72.2794 -6.5213 0.0088 -0.0209

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