GENERAL INFO

Title: 000127456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3
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: -396.488312646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6508 -1.5569 0.7772 4.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1906 -48.6359 -51.8722 -11.2079 4.5324 -2.6916

JOB |

Energies

Energy Value Units
SCF Done: -396.488299815 Eh
Zero-point correction 0.123513 Eh
Thermal correction to Energy 0.132414 Eh
Thermal correction to Enthalpy 0.133358 Eh
Thermal correction to Gibbs Free Energy 0.088418 Eh
Sum of electronic and zero-point Energies -396.364787 Eh
Sum of electronic and thermal Energies -396.355886 Eh
Sum of electronic and thermal Enthalpies -396.354942 Eh
Sum of electronic and thermal Free Energies -396.399882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6193 -1.7453 -0.4603 4.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8185 -48.1441 -52.8393 12.2975 1.8846 1.7009

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