GENERAL INFO

Title: 000274334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O2
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: -531.988943054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3915 3.1336 0.7168 5.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9719 -78.8454 -66.2243 -4.0493 -0.0634 -3.9545

JOB |

Energies

Energy Value Units
SCF Done: -531.988945501 Eh
Zero-point correction 0.163469 Eh
Thermal correction to Energy 0.175563 Eh
Thermal correction to Enthalpy 0.176508 Eh
Thermal correction to Gibbs Free Energy 0.124799 Eh
Sum of electronic and zero-point Energies -531.825477 Eh
Sum of electronic and thermal Energies -531.813382 Eh
Sum of electronic and thermal Enthalpies -531.812438 Eh
Sum of electronic and thermal Free Energies -531.864147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4672 -3.1085 0.0006 5.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9497 -80.2810 -65.1269 -2.8056 -0.0011 -0.0026

Report data Creative Commons License
This HTML file Creative Commons License