GENERAL INFO

Title: 000078958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51756
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: -148.502471253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9915 -0.0002 -0.0001 1.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8161 -20.7105 -15.7847 -0.0004 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -148.502471254 Eh
Zero-point correction 0.031882 Eh
Thermal correction to Energy 0.034982 Eh
Thermal correction to Enthalpy 0.035926 Eh
Thermal correction to Gibbs Free Energy 0.008095 Eh
Sum of electronic and zero-point Energies -148.470589 Eh
Sum of electronic and thermal Energies -148.467490 Eh
Sum of electronic and thermal Enthalpies -148.466546 Eh
Sum of electronic and thermal Free Energies -148.494376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9915 0.0000 0.0001 1.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0609 -20.7105 -15.7847 0.0001 0.0001 0.0000

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