GENERAL INFO

Title: 000195026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118763
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: -609.582816561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7301 -3.4065 2.4837 4.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6986 -71.2835 -74.6427 5.5969 0.8333 -0.1850

JOB |

Energies

Energy Value Units
SCF Done: -609.582778851 Eh
Zero-point correction 0.214589 Eh
Thermal correction to Energy 0.229018 Eh
Thermal correction to Enthalpy 0.229963 Eh
Thermal correction to Gibbs Free Energy 0.170633 Eh
Sum of electronic and zero-point Energies -609.368190 Eh
Sum of electronic and thermal Energies -609.353760 Eh
Sum of electronic and thermal Enthalpies -609.352816 Eh
Sum of electronic and thermal Free Energies -609.412146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8625 -2.5159 3.3516 4.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0147 -71.4874 -74.5329 5.8008 -1.4126 -1.2272

Report data Creative Commons License
This HTML file Creative Commons License