GENERAL INFO

Title: 000074615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42008
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: -341.543311981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1530 -0.0002 0.4718 5.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1147 -33.3912 -42.9004 0.0003 -0.6416 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -341.543312981 Eh
Zero-point correction 0.126515 Eh
Thermal correction to Energy 0.132968 Eh
Thermal correction to Enthalpy 0.133912 Eh
Thermal correction to Gibbs Free Energy 0.096234 Eh
Sum of electronic and zero-point Energies -341.416798 Eh
Sum of electronic and thermal Energies -341.410345 Eh
Sum of electronic and thermal Enthalpies -341.409401 Eh
Sum of electronic and thermal Free Energies -341.447079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1584 0.0006 0.4077 5.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6324 -33.3912 -42.8879 0.0014 0.5730 -0.0007

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