GENERAL INFO

Title: 000085253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -470.763970877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9442 0.0010 -0.8804 3.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2250 -70.9288 -52.4098 0.0130 -3.5504 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -470.763972311 Eh
Zero-point correction 0.121160 Eh
Thermal correction to Energy 0.129799 Eh
Thermal correction to Enthalpy 0.130744 Eh
Thermal correction to Gibbs Free Energy 0.086952 Eh
Sum of electronic and zero-point Energies -470.642812 Eh
Sum of electronic and thermal Energies -470.634173 Eh
Sum of electronic and thermal Enthalpies -470.633229 Eh
Sum of electronic and thermal Free Energies -470.677020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9384 0.0003 0.8997 3.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9776 -70.9287 -52.3889 -0.0036 -3.6714 -0.0008

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