GENERAL INFO

Title: 000022996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -775.167948706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9448 5.9577 0.2004 7.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3991 -91.0195 -95.8333 12.4055 6.7666 1.2107

JOB |

Energies

Energy Value Units
SCF Done: -775.167966805 Eh
Zero-point correction 0.247656 Eh
Thermal correction to Energy 0.264752 Eh
Thermal correction to Enthalpy 0.265697 Eh
Thermal correction to Gibbs Free Energy 0.200782 Eh
Sum of electronic and zero-point Energies -774.920311 Eh
Sum of electronic and thermal Energies -774.903214 Eh
Sum of electronic and thermal Enthalpies -774.902270 Eh
Sum of electronic and thermal Free Energies -774.967185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8915 -5.9918 0.3932 7.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6828 -92.0680 -95.0048 12.8470 -7.1320 -1.9319

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