GENERAL INFO

Title: 000278182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O
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: -471.615371395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5207 0.8507 -3.2820 4.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8659 -60.0923 -61.2601 -6.6014 5.4247 -1.5406

JOB |

Energies

Energy Value Units
SCF Done: -471.615390364 Eh
Zero-point correction 0.123401 Eh
Thermal correction to Energy 0.134395 Eh
Thermal correction to Enthalpy 0.135339 Eh
Thermal correction to Gibbs Free Energy 0.085756 Eh
Sum of electronic and zero-point Energies -471.491990 Eh
Sum of electronic and thermal Energies -471.480996 Eh
Sum of electronic and thermal Enthalpies -471.480052 Eh
Sum of electronic and thermal Free Energies -471.529635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3018 -2.6344 -0.0790 4.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4237 -64.4070 -60.6661 9.5704 -1.4680 2.0236

Report data Creative Commons License
This HTML file Creative Commons License