GENERAL INFO

Title: 000090498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57314
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: -266.325779432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8615 2.1164 1.0741 4.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2150 -36.0733 -36.3881 -3.6374 0.1972 -1.7682

JOB |

Energies

Energy Value Units
SCF Done: -266.325785590 Eh
Zero-point correction 0.116907 Eh
Thermal correction to Energy 0.124267 Eh
Thermal correction to Enthalpy 0.125211 Eh
Thermal correction to Gibbs Free Energy 0.085391 Eh
Sum of electronic and zero-point Energies -266.208878 Eh
Sum of electronic and thermal Energies -266.201519 Eh
Sum of electronic and thermal Enthalpies -266.200575 Eh
Sum of electronic and thermal Free Energies -266.240394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8292 2.1446 1.1323 4.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8437 -36.1988 -36.5481 -4.4223 -0.2046 -1.8192

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