GENERAL INFO

Title: 000027946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18190
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: -267.514325542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5339 1.3393 0.9497 1.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4558 -37.6543 -37.4022 3.8835 0.4480 0.0680

JOB |

Energies

Energy Value Units
SCF Done: -267.514313087 Eh
Zero-point correction 0.142430 Eh
Thermal correction to Energy 0.148824 Eh
Thermal correction to Enthalpy 0.149768 Eh
Thermal correction to Gibbs Free Energy 0.112386 Eh
Sum of electronic and zero-point Energies -267.371883 Eh
Sum of electronic and thermal Energies -267.365489 Eh
Sum of electronic and thermal Enthalpies -267.364545 Eh
Sum of electronic and thermal Free Energies -267.401928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4514 1.3761 0.9396 1.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1671 -37.9610 -37.5575 3.8426 0.3400 -0.2037

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