GENERAL INFO

Title: 000013591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9918
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: -341.448065691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4323 -0.0068 -1.0474 5.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1280 -40.0087 -40.9300 0.1441 3.0611 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -341.448086564 Eh
Zero-point correction 0.123561 Eh
Thermal correction to Energy 0.130249 Eh
Thermal correction to Enthalpy 0.131193 Eh
Thermal correction to Gibbs Free Energy 0.092563 Eh
Sum of electronic and zero-point Energies -341.324526 Eh
Sum of electronic and thermal Energies -341.317838 Eh
Sum of electronic and thermal Enthalpies -341.316893 Eh
Sum of electronic and thermal Free Energies -341.355524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5282 0.1518 0.1481 5.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1655 -40.0298 -40.1630 -0.5368 -0.2900 0.0356

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