GENERAL INFO

Title: 000142487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76348
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: -267.483873096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0223 -0.9217 0.6638 1.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2795 -36.6121 -41.1898 -1.6699 1.4309 -2.0565

JOB |

Energies

Energy Value Units
SCF Done: -267.483863818 Eh
Zero-point correction 0.138045 Eh
Thermal correction to Energy 0.145606 Eh
Thermal correction to Enthalpy 0.146551 Eh
Thermal correction to Gibbs Free Energy 0.107338 Eh
Sum of electronic and zero-point Energies -267.345819 Eh
Sum of electronic and thermal Energies -267.338257 Eh
Sum of electronic and thermal Enthalpies -267.337313 Eh
Sum of electronic and thermal Free Energies -267.376526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9769 0.9198 -0.7316 1.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1383 -36.9875 -41.0790 1.6928 -1.3996 -2.1247

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