GENERAL INFO

Title: 000009750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 3 O 3
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: -625.627905454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8412 -2.4204 -4.9017 5.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1633 -69.6193 -74.0849 9.4542 -13.6042 -2.1919

JOB |

Energies

Energy Value Units
SCF Done: -625.627939816 Eh
Zero-point correction 0.203774 Eh
Thermal correction to Energy 0.218132 Eh
Thermal correction to Enthalpy 0.219076 Eh
Thermal correction to Gibbs Free Energy 0.160358 Eh
Sum of electronic and zero-point Energies -625.424166 Eh
Sum of electronic and thermal Energies -625.409808 Eh
Sum of electronic and thermal Enthalpies -625.408864 Eh
Sum of electronic and thermal Free Energies -625.467582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9207 -2.9456 -4.5725 5.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9789 -70.3401 -74.8203 8.0120 -14.1937 -2.0732

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