GENERAL INFO

Title: 000070255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47254
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: -265.144690553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2868 -2.2170 0.0002 2.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8475 -36.0182 -38.3319 1.9482 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -265.144687752 Eh
Zero-point correction 0.096664 Eh
Thermal correction to Energy 0.102197 Eh
Thermal correction to Enthalpy 0.103141 Eh
Thermal correction to Gibbs Free Energy 0.066966 Eh
Sum of electronic and zero-point Energies -265.048024 Eh
Sum of electronic and thermal Energies -265.042491 Eh
Sum of electronic and thermal Enthalpies -265.041546 Eh
Sum of electronic and thermal Free Energies -265.077722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3372 2.1870 0.0002 2.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9899 -36.1938 -38.3319 1.5455 -0.0001 0.0000

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