GENERAL INFO

Title: 000148401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -267.520597373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2926 -1.2718 1.6885 2.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7846 -36.5121 -36.8107 1.1880 -0.0097 1.1675

JOB |

Energies

Energy Value Units
SCF Done: -267.520599787 Eh
Zero-point correction 0.140259 Eh
Thermal correction to Energy 0.148312 Eh
Thermal correction to Enthalpy 0.149256 Eh
Thermal correction to Gibbs Free Energy 0.108180 Eh
Sum of electronic and zero-point Energies -267.380341 Eh
Sum of electronic and thermal Energies -267.372288 Eh
Sum of electronic and thermal Enthalpies -267.371344 Eh
Sum of electronic and thermal Free Energies -267.412419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3049 -1.4230 1.5529 2.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8387 -36.8371 -36.7107 1.3026 0.0567 1.2639

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