GENERAL INFO

Title: 000018209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15644
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: -469.454390765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7822 1.9545 0.0404 8.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6266 -54.4234 -51.4462 -1.3268 -0.0644 -0.2409

JOB |

Energies

Energy Value Units
SCF Done: -469.454395181 Eh
Zero-point correction 0.098111 Eh
Thermal correction to Energy 0.106166 Eh
Thermal correction to Enthalpy 0.107110 Eh
Thermal correction to Gibbs Free Energy 0.064384 Eh
Sum of electronic and zero-point Energies -469.356284 Eh
Sum of electronic and thermal Energies -469.348229 Eh
Sum of electronic and thermal Enthalpies -469.347285 Eh
Sum of electronic and thermal Free Energies -469.390011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8018 -1.8645 0.0044 8.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3522 -54.6069 -51.4276 -0.8629 0.0136 -0.0168

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