GENERAL INFO

Title: 000004091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 5
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: -432.230407868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8721 -0.5253 -0.3009 1.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3439 -53.7524 -57.4718 0.2417 0.1690 3.2795

JOB |

Energies

Energy Value Units
SCF Done: -432.230428778 Eh
Zero-point correction 0.165808 Eh
Thermal correction to Energy 0.176637 Eh
Thermal correction to Enthalpy 0.177581 Eh
Thermal correction to Gibbs Free Energy 0.129703 Eh
Sum of electronic and zero-point Energies -432.064621 Eh
Sum of electronic and thermal Energies -432.053792 Eh
Sum of electronic and thermal Enthalpies -432.052848 Eh
Sum of electronic and thermal Free Energies -432.100726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7716 0.7282 0.0183 1.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7219 -51.5183 -59.3911 -2.7091 0.0919 -0.0875

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