GENERAL INFO

Title: 000249894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O2
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: -641.416131091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8124 -1.6038 0.7357 1.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7133 -80.3071 -68.7170 -7.0733 14.4500 -2.2311

JOB |

Energies

Energy Value Units
SCF Done: -641.416108467 Eh
Zero-point correction 0.177892 Eh
Thermal correction to Energy 0.190413 Eh
Thermal correction to Enthalpy 0.191357 Eh
Thermal correction to Gibbs Free Energy 0.137786 Eh
Sum of electronic and zero-point Energies -641.238217 Eh
Sum of electronic and thermal Energies -641.225696 Eh
Sum of electronic and thermal Enthalpies -641.224752 Eh
Sum of electronic and thermal Free Energies -641.278323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0084 1.2494 1.0928 1.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8027 -66.7811 -80.2855 15.6696 1.4274 -1.5056

Report data Creative Commons License
This HTML file Creative Commons License