GENERAL INFO

Title: 000122953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -266.336627299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5056 -2.2562 0.9889 5.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9822 -36.8576 -35.7891 2.0043 2.4743 2.2329

JOB |

Energies

Energy Value Units
SCF Done: -266.336619939 Eh
Zero-point correction 0.117597 Eh
Thermal correction to Energy 0.125040 Eh
Thermal correction to Enthalpy 0.125984 Eh
Thermal correction to Gibbs Free Energy 0.086084 Eh
Sum of electronic and zero-point Energies -266.219023 Eh
Sum of electronic and thermal Energies -266.211580 Eh
Sum of electronic and thermal Enthalpies -266.210636 Eh
Sum of electronic and thermal Free Energies -266.250536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4988 2.2619 1.0066 5.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7827 -36.7821 -36.2331 2.9755 -2.3100 -2.2639

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