GENERAL INFO

Title: 000009864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 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: -148.587710992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8822 -0.2101 -0.1546 4.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0609 -17.4612 -16.1807 -0.2513 -0.1752 -1.9755

JOB |

Energies

Energy Value Units
SCF Done: -148.587709303 Eh
Zero-point correction 0.033144 Eh
Thermal correction to Energy 0.036881 Eh
Thermal correction to Enthalpy 0.037825 Eh
Thermal correction to Gibbs Free Energy 0.009420 Eh
Sum of electronic and zero-point Energies -148.554565 Eh
Sum of electronic and thermal Energies -148.550828 Eh
Sum of electronic and thermal Enthalpies -148.549884 Eh
Sum of electronic and thermal Free Energies -148.578289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8891 0.0029 0.0103 4.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.7345 -14.7442 -18.9221 0.0039 0.0108 0.0002

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