GENERAL INFO

Title: 000158606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -188.139240627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2872 -1.3599 -0.0009 1.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.8161 -18.7821 -20.1030 -0.0632 0.0003 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -188.139243744 Eh
Zero-point correction 0.072262 Eh
Thermal correction to Energy 0.077072 Eh
Thermal correction to Enthalpy 0.078016 Eh
Thermal correction to Gibbs Free Energy 0.045419 Eh
Sum of electronic and zero-point Energies -188.066982 Eh
Sum of electronic and thermal Energies -188.062172 Eh
Sum of electronic and thermal Enthalpies -188.061227 Eh
Sum of electronic and thermal Free Energies -188.093824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5148 1.3526 0.0005 1.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0862 -18.8059 -20.1031 -0.0380 -0.0004 0.0005

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