GENERAL INFO

Title: 000081619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: -589.391581255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2018 -1.4689 -1.6234 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7106 -75.7579 -75.7481 -4.5255 -3.7599 4.9893

JOB |

Energies

Energy Value Units
SCF Done: -589.391579831 Eh
Zero-point correction 0.209863 Eh
Thermal correction to Energy 0.223593 Eh
Thermal correction to Enthalpy 0.224537 Eh
Thermal correction to Gibbs Free Energy 0.168125 Eh
Sum of electronic and zero-point Energies -589.181717 Eh
Sum of electronic and thermal Energies -589.167987 Eh
Sum of electronic and thermal Enthalpies -589.167043 Eh
Sum of electronic and thermal Free Energies -589.223455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2215 -2.1691 0.0043 3.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0882 -70.6535 -80.7519 6.1601 0.0227 0.0140

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