GENERAL INFO

Title: 000099562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 O 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: -755.525152989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1321 1.5215 -0.3992 4.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1995 -94.2970 -88.9210 6.1318 1.8724 -1.6363

JOB |

Energies

Energy Value Units
SCF Done: -755.525144469 Eh
Zero-point correction 0.192560 Eh
Thermal correction to Energy 0.207771 Eh
Thermal correction to Enthalpy 0.208716 Eh
Thermal correction to Gibbs Free Energy 0.149182 Eh
Sum of electronic and zero-point Energies -755.332584 Eh
Sum of electronic and thermal Energies -755.317373 Eh
Sum of electronic and thermal Enthalpies -755.316429 Eh
Sum of electronic and thermal Free Energies -755.375963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2513 -1.1443 0.4089 4.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5242 -95.3603 -88.8175 -5.2753 -1.5717 -1.6460

Report data Creative Commons License
This HTML file Creative Commons License