GENERAL INFO

Title: 000276747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N7O
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: -729.743626593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9429 6.2590 0.0032 6.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3843 -78.3696 -90.1116 -13.5266 -0.0094 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -729.743627068 Eh
Zero-point correction 0.178660 Eh
Thermal correction to Energy 0.192008 Eh
Thermal correction to Enthalpy 0.192952 Eh
Thermal correction to Gibbs Free Energy 0.139046 Eh
Sum of electronic and zero-point Energies -729.564967 Eh
Sum of electronic and thermal Energies -729.551619 Eh
Sum of electronic and thermal Enthalpies -729.550675 Eh
Sum of electronic and thermal Free Energies -729.604581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9809 6.2410 0.0032 6.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4999 -78.5613 -90.1115 -13.5353 -0.0097 -0.0079

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