GENERAL INFO

Title: 000122328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 5 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: -618.222784670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6971 3.0419 -1.0382 3.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2619 -77.0497 -70.5152 9.3672 -6.6945 3.9284

JOB |

Energies

Energy Value Units
SCF Done: -618.222779865 Eh
Zero-point correction 0.139228 Eh
Thermal correction to Energy 0.149538 Eh
Thermal correction to Enthalpy 0.150482 Eh
Thermal correction to Gibbs Free Energy 0.103291 Eh
Sum of electronic and zero-point Energies -618.083552 Eh
Sum of electronic and thermal Energies -618.073242 Eh
Sum of electronic and thermal Enthalpies -618.072298 Eh
Sum of electronic and thermal Free Energies -618.119489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1420 -3.4441 0.2126 3.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8332 -75.0653 -69.6968 -13.5438 4.0853 1.7586

Report data Creative Commons License
This HTML file Creative Commons License