GENERAL INFO

Title: 000193506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 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: -719.929870556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7703 -1.1529 0.1780 3.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0923 -88.1833 -91.5993 2.5261 4.0077 1.1178

JOB |

Energies

Energy Value Units
SCF Done: -719.929879912 Eh
Zero-point correction 0.233413 Eh
Thermal correction to Energy 0.249335 Eh
Thermal correction to Enthalpy 0.250279 Eh
Thermal correction to Gibbs Free Energy 0.188947 Eh
Sum of electronic and zero-point Energies -719.696466 Eh
Sum of electronic and thermal Energies -719.680545 Eh
Sum of electronic and thermal Enthalpies -719.679601 Eh
Sum of electronic and thermal Free Energies -719.740933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6002 -1.6163 0.0558 3.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7718 -86.8246 -91.2761 4.7911 5.2038 1.8312

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