GENERAL INFO

Title: 000138277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2
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: -302.007375983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2617 -1.6340 -0.0002 4.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4017 -31.1784 -43.4509 1.1121 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -302.007376595 Eh
Zero-point correction 0.080078 Eh
Thermal correction to Energy 0.085646 Eh
Thermal correction to Enthalpy 0.086590 Eh
Thermal correction to Gibbs Free Energy 0.050745 Eh
Sum of electronic and zero-point Energies -301.927299 Eh
Sum of electronic and thermal Energies -301.921731 Eh
Sum of electronic and thermal Enthalpies -301.920787 Eh
Sum of electronic and thermal Free Energies -301.956631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2502 -1.6638 0.0002 4.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9935 -31.2599 -43.4509 -0.7487 0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License