GENERAL INFO

Title: 000160435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102132
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: -148.576308804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6937 2.5455 2.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.1673 -18.4773 -16.6100 0.0360 -0.0098 0.5468

JOB |

Energies

Energy Value Units
SCF Done: -148.576308248 Eh
Zero-point correction 0.029868 Eh
Thermal correction to Energy 0.033616 Eh
Thermal correction to Enthalpy 0.034560 Eh
Thermal correction to Gibbs Free Energy 0.006504 Eh
Sum of electronic and zero-point Energies -148.546440 Eh
Sum of electronic and thermal Energies -148.542693 Eh
Sum of electronic and thermal Enthalpies -148.541748 Eh
Sum of electronic and thermal Free Energies -148.569805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6383 0.0002 2.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.1674 -17.6094 -18.6256 0.0000 -0.0453 0.0020

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