GENERAL INFO

Title: 000004517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 4 O 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -606.206989473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0029 4.4866 2.5542 7.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2621 -91.9325 -88.3820 9.8181 8.9945 1.0780

JOB |

Energies

Energy Value Units
SCF Done: -606.206950051 Eh
Zero-point correction 0.220130 Eh
Thermal correction to Energy 0.235074 Eh
Thermal correction to Enthalpy 0.236019 Eh
Thermal correction to Gibbs Free Energy 0.176670 Eh
Sum of electronic and zero-point Energies -605.986821 Eh
Sum of electronic and thermal Energies -605.971876 Eh
Sum of electronic and thermal Enthalpies -605.970931 Eh
Sum of electronic and thermal Free Energies -606.030281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0703 -5.4769 -1.1138 8.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3123 -93.4651 -87.9236 -11.7517 -6.7778 2.0616

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