GENERAL INFO

Title: 000023050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16334
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: -609.499794520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6940 -2.2003 -0.0156 2.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0923 -84.5725 -70.6538 -2.7507 1.7587 -3.4053

JOB |

Energies

Energy Value Units
SCF Done: -609.499791091 Eh
Zero-point correction 0.212018 Eh
Thermal correction to Energy 0.226569 Eh
Thermal correction to Enthalpy 0.227513 Eh
Thermal correction to Gibbs Free Energy 0.168668 Eh
Sum of electronic and zero-point Energies -609.287773 Eh
Sum of electronic and thermal Energies -609.273222 Eh
Sum of electronic and thermal Enthalpies -609.272278 Eh
Sum of electronic and thermal Free Energies -609.331123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6731 -2.2039 -0.1135 2.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1101 -84.3064 -70.9810 -3.1261 1.5727 -3.9868

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