GENERAL INFO

Title: 000032365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19608
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: -609.498578563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0403 2.0421 -0.4484 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2117 -84.0249 -71.2319 2.9752 2.2103 -2.4985

JOB |

Energies

Energy Value Units
SCF Done: -609.498544813 Eh
Zero-point correction 0.211470 Eh
Thermal correction to Energy 0.225842 Eh
Thermal correction to Enthalpy 0.226786 Eh
Thermal correction to Gibbs Free Energy 0.169318 Eh
Sum of electronic and zero-point Energies -609.287075 Eh
Sum of electronic and thermal Energies -609.272703 Eh
Sum of electronic and thermal Enthalpies -609.271759 Eh
Sum of electronic and thermal Free Energies -609.329227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0039 -2.0916 0.2674 2.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1945 -83.6190 -71.7615 -2.4150 -2.4514 -3.6359

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