GENERAL INFO

Title: 000191105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -186.539027803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0730 -0.6633 0.0910 1.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4054 -21.9528 -23.0248 -7.9735 -0.0445 -0.5707

JOB |

Energies

Energy Value Units
SCF Done: -186.539028578 Eh
Zero-point correction 0.036442 Eh
Thermal correction to Energy 0.040265 Eh
Thermal correction to Enthalpy 0.041209 Eh
Thermal correction to Gibbs Free Energy 0.010949 Eh
Sum of electronic and zero-point Energies -186.502586 Eh
Sum of electronic and thermal Energies -186.498764 Eh
Sum of electronic and thermal Enthalpies -186.497819 Eh
Sum of electronic and thermal Free Energies -186.528079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1305 -0.5671 0.0001 1.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6089 -23.5570 -23.0247 7.9864 0.0001 -0.0001

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