GENERAL INFO

Title: 000000907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1267
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: -609.582993702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4489 0.8159 3.5039 3.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7439 -74.8645 -74.5554 -3.9482 -8.8534 4.3600

JOB |

Energies

Energy Value Units
SCF Done: -609.582998224 Eh
Zero-point correction 0.214559 Eh
Thermal correction to Energy 0.229016 Eh
Thermal correction to Enthalpy 0.229960 Eh
Thermal correction to Gibbs Free Energy 0.171661 Eh
Sum of electronic and zero-point Energies -609.368439 Eh
Sum of electronic and thermal Energies -609.353982 Eh
Sum of electronic and thermal Enthalpies -609.353038 Eh
Sum of electronic and thermal Free Energies -609.411337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4156 0.8303 3.5142 3.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0577 -74.2579 -75.4135 -4.6762 -8.7978 4.7040

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