GENERAL INFO

Title: 000003406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1947
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: -265.153114455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1373 2.2415 -0.2996 2.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9585 -30.9612 -38.3486 5.9538 -0.7005 -0.8029

JOB |

Energies

Energy Value Units
SCF Done: -265.153098859 Eh
Zero-point correction 0.097019 Eh
Thermal correction to Energy 0.102552 Eh
Thermal correction to Enthalpy 0.103496 Eh
Thermal correction to Gibbs Free Energy 0.067844 Eh
Sum of electronic and zero-point Energies -265.056080 Eh
Sum of electronic and thermal Energies -265.050547 Eh
Sum of electronic and thermal Enthalpies -265.049603 Eh
Sum of electronic and thermal Free Energies -265.085255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0000 -2.3253 -0.0012 2.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3434 -31.7201 -38.4324 6.2926 0.0045 0.0011

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