GENERAL INFO

Title: 000070699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -265.150556408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0482 -0.5149 -0.0010 7.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1899 -30.2465 -38.4168 -0.3061 0.0073 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -265.150556491 Eh
Zero-point correction 0.094486 Eh
Thermal correction to Energy 0.101457 Eh
Thermal correction to Enthalpy 0.102401 Eh
Thermal correction to Gibbs Free Energy 0.063950 Eh
Sum of electronic and zero-point Energies -265.056070 Eh
Sum of electronic and thermal Energies -265.049099 Eh
Sum of electronic and thermal Enthalpies -265.048155 Eh
Sum of electronic and thermal Free Energies -265.086606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0292 -0.7288 0.0010 7.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4277 -30.2279 -38.4168 0.4754 0.0067 -0.0016

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