GENERAL INFO

Title: 000021940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 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: -563.817143140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8430 2.0321 -0.0001 2.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6532 -71.2748 -71.5341 23.3565 -0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -563.817137197 Eh
Zero-point correction 0.128118 Eh
Thermal correction to Energy 0.137785 Eh
Thermal correction to Enthalpy 0.138730 Eh
Thermal correction to Gibbs Free Energy 0.092477 Eh
Sum of electronic and zero-point Energies -563.689019 Eh
Sum of electronic and thermal Energies -563.679352 Eh
Sum of electronic and thermal Enthalpies -563.678408 Eh
Sum of electronic and thermal Free Energies -563.724660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9261 -1.9536 0.0001 2.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0269 -73.3776 -71.5343 -22.1357 0.0004 0.0004

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