GENERAL INFO

Title: 000138216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 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: -266.226881988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5350 -34.1353 -38.6681 0.0003 0.2830 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -266.226881671 Eh
Zero-point correction 0.116250 Eh
Thermal correction to Energy 0.122352 Eh
Thermal correction to Enthalpy 0.123296 Eh
Thermal correction to Gibbs Free Energy 0.086675 Eh
Sum of electronic and zero-point Energies -266.110632 Eh
Sum of electronic and thermal Energies -266.104529 Eh
Sum of electronic and thermal Enthalpies -266.103585 Eh
Sum of electronic and thermal Free Energies -266.140206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5334 -34.1352 -38.6697 0.0000 -0.2649 0.0000

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