GENERAL INFO

Title: 000097697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62522
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: -267.488900595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5530 0.1667 0.3963 0.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1031 -35.1895 -41.8884 -0.0710 4.2228 0.0866

JOB |

Energies

Energy Value Units
SCF Done: -267.488903954 Eh
Zero-point correction 0.140294 Eh
Thermal correction to Energy 0.147561 Eh
Thermal correction to Enthalpy 0.148505 Eh
Thermal correction to Gibbs Free Energy 0.109214 Eh
Sum of electronic and zero-point Energies -267.348610 Eh
Sum of electronic and thermal Energies -267.341343 Eh
Sum of electronic and thermal Enthalpies -267.340398 Eh
Sum of electronic and thermal Free Energies -267.379690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5464 0.1254 0.4200 0.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0645 -35.2674 -41.9185 -0.5428 4.0803 0.8119

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