GENERAL INFO

Title: 000083389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 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: -547.976360684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9350 1.7719 0.0009 5.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8439 -64.9646 -64.0454 -7.2813 -0.0035 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -547.976359356 Eh
Zero-point correction 0.154267 Eh
Thermal correction to Energy 0.164949 Eh
Thermal correction to Enthalpy 0.165893 Eh
Thermal correction to Gibbs Free Energy 0.117041 Eh
Sum of electronic and zero-point Energies -547.822092 Eh
Sum of electronic and thermal Energies -547.811410 Eh
Sum of electronic and thermal Enthalpies -547.810466 Eh
Sum of electronic and thermal Free Energies -547.859318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9630 -1.6922 -0.0010 5.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4183 -65.3486 -64.0454 -7.1323 0.0006 0.0007

Report data Creative Commons License
This HTML file Creative Commons License