GENERAL INFO

Title: 000250844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O
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: -509.774714124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6069 -0.1070 -0.0005 3.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4599 -58.6817 -65.9179 -7.8333 0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -509.774746663 Eh
Zero-point correction 0.135713 Eh
Thermal correction to Energy 0.144476 Eh
Thermal correction to Enthalpy 0.145421 Eh
Thermal correction to Gibbs Free Energy 0.101990 Eh
Sum of electronic and zero-point Energies -509.639034 Eh
Sum of electronic and thermal Energies -509.630270 Eh
Sum of electronic and thermal Enthalpies -509.629326 Eh
Sum of electronic and thermal Free Energies -509.672757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5928 0.3368 0.0005 3.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5197 -57.6922 -65.9185 7.4383 -0.0012 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License