GENERAL INFO

Title: 000013611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -469.606064747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3902 -4.6972 0.0008 5.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0050 -44.2254 -54.1602 4.1139 -0.0026 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -469.606063583 Eh
Zero-point correction 0.101348 Eh
Thermal correction to Energy 0.109109 Eh
Thermal correction to Enthalpy 0.110054 Eh
Thermal correction to Gibbs Free Energy 0.069329 Eh
Sum of electronic and zero-point Energies -469.504716 Eh
Sum of electronic and thermal Energies -469.496954 Eh
Sum of electronic and thermal Enthalpies -469.496010 Eh
Sum of electronic and thermal Free Energies -469.536735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4713 -4.6552 0.0008 5.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0062 -44.5562 -54.1602 4.1623 -0.0026 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License