GENERAL INFO

Title: 000076983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 O 1
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: -510.917179760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2509 1.0716 0.8933 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9110 -80.8221 -60.9101 5.7933 -6.4993 0.3379

JOB |

Energies

Energy Value Units
SCF Done: -510.917160234 Eh
Zero-point correction 0.153613 Eh
Thermal correction to Energy 0.165602 Eh
Thermal correction to Enthalpy 0.166546 Eh
Thermal correction to Gibbs Free Energy 0.113372 Eh
Sum of electronic and zero-point Energies -510.763547 Eh
Sum of electronic and thermal Energies -510.751559 Eh
Sum of electronic and thermal Enthalpies -510.750615 Eh
Sum of electronic and thermal Free Energies -510.803788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2119 1.2002 0.8248 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9636 -80.4664 -61.2913 4.5479 -7.5227 1.8798

Report data Creative Commons License
This HTML file Creative Commons License