GENERAL INFO

Title: 000068047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 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: -149.800355332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3232 1.9042 0.0003 3.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.8756 -16.8020 -21.0504 -2.9209 0.0030 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -149.800352838 Eh
Zero-point correction 0.056691 Eh
Thermal correction to Energy 0.060469 Eh
Thermal correction to Enthalpy 0.061413 Eh
Thermal correction to Gibbs Free Energy 0.032170 Eh
Sum of electronic and zero-point Energies -149.743662 Eh
Sum of electronic and thermal Energies -149.739884 Eh
Sum of electronic and thermal Enthalpies -149.738939 Eh
Sum of electronic and thermal Free Energies -149.768183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2108 2.0337 0.0006 3.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.8757 -17.3333 -21.0504 -2.9970 0.0013 0.0002

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