GENERAL INFO

Title: 000042095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26985
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: -609.500022034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0746 -2.8735 -1.3609 3.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5305 -84.1758 -76.4128 4.2829 0.7948 -11.5078

JOB |

Energies

Energy Value Units
SCF Done: -609.500013993 Eh
Zero-point correction 0.212168 Eh
Thermal correction to Energy 0.226716 Eh
Thermal correction to Enthalpy 0.227660 Eh
Thermal correction to Gibbs Free Energy 0.168000 Eh
Sum of electronic and zero-point Energies -609.287846 Eh
Sum of electronic and thermal Energies -609.273298 Eh
Sum of electronic and thermal Enthalpies -609.272354 Eh
Sum of electronic and thermal Free Energies -609.332014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5595 -3.1298 -0.0628 3.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5118 -88.0907 -69.1546 10.2452 0.0741 -3.7947

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