GENERAL INFO

Title: 000015048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5
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: -505.955842178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1489 6.9292 -0.1807 7.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9420 -60.9060 -66.2377 9.5528 -0.1169 -0.0175

JOB |

Energies

Energy Value Units
SCF Done: -505.955856814 Eh
Zero-point correction 0.135590 Eh
Thermal correction to Energy 0.144915 Eh
Thermal correction to Enthalpy 0.145859 Eh
Thermal correction to Gibbs Free Energy 0.101166 Eh
Sum of electronic and zero-point Energies -505.820267 Eh
Sum of electronic and thermal Energies -505.810942 Eh
Sum of electronic and thermal Enthalpies -505.809998 Eh
Sum of electronic and thermal Free Energies -505.854691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5494 6.7354 -0.0013 7.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7130 -62.8103 -66.2362 8.8260 -0.0077 -0.0089

Report data Creative Commons License
This HTML file Creative Commons License