GENERAL INFO

Title: 000025828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 1
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: -341.477112601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6115 -2.2018 -0.1981 2.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4108 -45.7237 -40.9059 -2.9903 0.0359 0.3252

JOB |

Energies

Energy Value Units
SCF Done: -341.477115247 Eh
Zero-point correction 0.122310 Eh
Thermal correction to Energy 0.130030 Eh
Thermal correction to Enthalpy 0.130974 Eh
Thermal correction to Gibbs Free Energy 0.089389 Eh
Sum of electronic and zero-point Energies -341.354805 Eh
Sum of electronic and thermal Energies -341.347085 Eh
Sum of electronic and thermal Enthalpies -341.346141 Eh
Sum of electronic and thermal Free Energies -341.387726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6312 -2.2038 0.0771 2.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4353 -45.9411 -40.9487 2.7170 0.2540 -0.5709

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