GENERAL INFO

Title: 000052014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -664.871483499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0716 4.8897 0.4927 17.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2046 -71.0939 -73.8680 7.1339 6.4389 1.2209

JOB |

Energies

Energy Value Units
SCF Done: -664.871504745 Eh
Zero-point correction 0.226600 Eh
Thermal correction to Energy 0.242256 Eh
Thermal correction to Enthalpy 0.243200 Eh
Thermal correction to Gibbs Free Energy 0.183894 Eh
Sum of electronic and zero-point Energies -664.644904 Eh
Sum of electronic and thermal Energies -664.629249 Eh
Sum of electronic and thermal Enthalpies -664.628304 Eh
Sum of electronic and thermal Free Energies -664.687611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5694 5.1629 -0.7082 15.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8171 -72.7899 -74.4181 11.3798 -0.2633 -1.1001

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