GENERAL INFO

Title: 000068829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 5 O 1
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: -661.888123765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3361 -2.2906 -2.0516 3.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0994 -81.2148 -84.7864 -0.1366 0.1681 -3.0957

JOB |

Energies

Energy Value Units
SCF Done: -661.888140884 Eh
Zero-point correction 0.237286 Eh
Thermal correction to Energy 0.252808 Eh
Thermal correction to Enthalpy 0.253752 Eh
Thermal correction to Gibbs Free Energy 0.192670 Eh
Sum of electronic and zero-point Energies -661.650855 Eh
Sum of electronic and thermal Energies -661.635333 Eh
Sum of electronic and thermal Enthalpies -661.634389 Eh
Sum of electronic and thermal Free Energies -661.695470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4480 2.4426 1.8440 3.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2832 -81.9051 -84.1028 0.3265 2.4607 -3.3702

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