GENERAL INFO

Title: 000084007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 O 4
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: -1017.60277337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6207 -5.0435 -5.5234 13.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1844 -100.1565 -112.5726 9.9564 3.1471 4.1724

JOB |

Energies

Energy Value Units
SCF Done: -1017.60271609 Eh
Zero-point correction 0.257921 Eh
Thermal correction to Energy 0.277654 Eh
Thermal correction to Enthalpy 0.278598 Eh
Thermal correction to Gibbs Free Energy 0.207557 Eh
Sum of electronic and zero-point Energies -1017.344795 Eh
Sum of electronic and thermal Energies -1017.325062 Eh
Sum of electronic and thermal Enthalpies -1017.324118 Eh
Sum of electronic and thermal Free Energies -1017.395159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3299 7.8916 4.6912 13.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8272 -106.1867 -114.5293 -23.8955 -3.9026 1.4463

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