GENERAL INFO

Title: 000070698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46870
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: -265.130093527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3565 0.8431 -0.8906 3.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4969 -40.1513 -33.8688 -7.0512 -4.6935 -1.4027

JOB |

Energies

Energy Value Units
SCF Done: -265.130102639 Eh
Zero-point correction 0.093550 Eh
Thermal correction to Energy 0.100346 Eh
Thermal correction to Enthalpy 0.101290 Eh
Thermal correction to Gibbs Free Energy 0.062506 Eh
Sum of electronic and zero-point Energies -265.036552 Eh
Sum of electronic and thermal Energies -265.029756 Eh
Sum of electronic and thermal Enthalpies -265.028812 Eh
Sum of electronic and thermal Free Energies -265.067596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9422 1.0912 1.7098 3.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7483 -36.4754 -35.1483 6.9640 -2.7951 -1.1931

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