GENERAL INFO

Title: 000153465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98210
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: -609.547106308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7731 -0.4410 2.3849 5.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6954 -70.6568 -75.4456 -2.3790 3.7940 1.5272

JOB |

Energies

Energy Value Units
SCF Done: -609.547008497 Eh
Zero-point correction 0.213820 Eh
Thermal correction to Energy 0.227947 Eh
Thermal correction to Enthalpy 0.228891 Eh
Thermal correction to Gibbs Free Energy 0.171484 Eh
Sum of electronic and zero-point Energies -609.333188 Eh
Sum of electronic and thermal Energies -609.319062 Eh
Sum of electronic and thermal Enthalpies -609.318117 Eh
Sum of electronic and thermal Free Energies -609.375524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6591 -1.8466 1.8840 5.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4710 -72.0050 -74.0025 0.3271 -4.8509 2.2906

Report data Creative Commons License
This HTML file Creative Commons License