GENERAL INFO

Title: 000206085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3O2
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: -469.507205661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0232 -4.7389 -0.0013 6.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4429 -56.2767 -51.5636 -1.0888 -0.0158 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -469.507205950 Eh
Zero-point correction 0.096714 Eh
Thermal correction to Energy 0.105384 Eh
Thermal correction to Enthalpy 0.106328 Eh
Thermal correction to Gibbs Free Energy 0.062613 Eh
Sum of electronic and zero-point Energies -469.410492 Eh
Sum of electronic and thermal Energies -469.401822 Eh
Sum of electronic and thermal Enthalpies -469.400878 Eh
Sum of electronic and thermal Free Energies -469.444593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0350 4.7263 -0.0010 6.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4473 -56.5730 -51.5636 -1.2910 0.0135 0.0088

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