GENERAL INFO

Title: 000079255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51483
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: -469.458757870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6694 3.0171 0.0011 5.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6910 -48.9097 -51.4806 7.0368 -0.0042 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -469.458766617 Eh
Zero-point correction 0.098708 Eh
Thermal correction to Energy 0.106624 Eh
Thermal correction to Enthalpy 0.107568 Eh
Thermal correction to Gibbs Free Energy 0.065677 Eh
Sum of electronic and zero-point Energies -469.360059 Eh
Sum of electronic and thermal Energies -469.352143 Eh
Sum of electronic and thermal Enthalpies -469.351199 Eh
Sum of electronic and thermal Free Energies -469.393090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9569 2.5170 0.0011 5.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0483 -50.7617 -51.4806 7.6227 -0.0039 -0.0005

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