GENERAL INFO

Title: 000112991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87807
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: -609.595406382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2311 2.3985 -4.1849 5.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6723 -72.1703 -72.4848 3.3525 -6.1333 1.1179

JOB |

Energies

Energy Value Units
SCF Done: -609.595365145 Eh
Zero-point correction 0.214589 Eh
Thermal correction to Energy 0.229022 Eh
Thermal correction to Enthalpy 0.229966 Eh
Thermal correction to Gibbs Free Energy 0.168721 Eh
Sum of electronic and zero-point Energies -609.380776 Eh
Sum of electronic and thermal Energies -609.366343 Eh
Sum of electronic and thermal Enthalpies -609.365399 Eh
Sum of electronic and thermal Free Energies -609.426644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1330 2.9749 -3.8531 5.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4461 -72.6464 -72.9862 4.2707 -5.9043 1.5268

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