GENERAL INFO

Title: 000009550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5978
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: -148.545605679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9616 -0.0003 0.0018 1.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7124 -15.5630 -19.0616 -0.0027 0.0035 0.9671

JOB |

Energies

Energy Value Units
SCF Done: -148.545603590 Eh
Zero-point correction 0.031192 Eh
Thermal correction to Energy 0.034742 Eh
Thermal correction to Enthalpy 0.035687 Eh
Thermal correction to Gibbs Free Energy 0.007591 Eh
Sum of electronic and zero-point Energies -148.514412 Eh
Sum of electronic and thermal Energies -148.510861 Eh
Sum of electronic and thermal Enthalpies -148.509917 Eh
Sum of electronic and thermal Free Energies -148.538013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9617 0.0002 0.0022 1.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1581 -15.3135 -19.3110 -0.0011 -0.0041 0.0000

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