GENERAL INFO

Title: 000185823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 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: -665.797820667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9920 1.6648 0.0105 5.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9459 -78.2022 -85.5676 -6.9049 0.0088 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -665.797820599 Eh
Zero-point correction 0.237485 Eh
Thermal correction to Energy 0.251521 Eh
Thermal correction to Enthalpy 0.252465 Eh
Thermal correction to Gibbs Free Energy 0.197682 Eh
Sum of electronic and zero-point Energies -665.560336 Eh
Sum of electronic and thermal Energies -665.546299 Eh
Sum of electronic and thermal Enthalpies -665.545355 Eh
Sum of electronic and thermal Free Energies -665.600138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9915 1.6664 0.0033 5.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6269 -78.2316 -85.5676 6.7361 -0.0330 0.0184

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