GENERAL INFO

Title: 000099736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 O 3
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: -609.535749998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2375 3.0527 -0.0027 3.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5851 -71.4603 -71.6558 -3.2903 -0.0007 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -609.535751412 Eh
Zero-point correction 0.212370 Eh
Thermal correction to Energy 0.227234 Eh
Thermal correction to Enthalpy 0.228178 Eh
Thermal correction to Gibbs Free Energy 0.169107 Eh
Sum of electronic and zero-point Energies -609.323381 Eh
Sum of electronic and thermal Energies -609.308517 Eh
Sum of electronic and thermal Enthalpies -609.307573 Eh
Sum of electronic and thermal Free Energies -609.366644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2589 3.0510 0.0008 3.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5363 -71.5794 -71.6558 3.2149 0.0013 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License