GENERAL INFO

Title: 000145116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 O 5
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: -1007.75524962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1362 -2.7724 2.5043 4.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6595 -107.0715 -115.1513 -14.5600 12.6848 -3.8266

JOB |

Energies

Energy Value Units
SCF Done: -1007.75530061 Eh
Zero-point correction 0.312459 Eh
Thermal correction to Energy 0.333463 Eh
Thermal correction to Enthalpy 0.334408 Eh
Thermal correction to Gibbs Free Energy 0.261502 Eh
Sum of electronic and zero-point Energies -1007.442841 Eh
Sum of electronic and thermal Energies -1007.421837 Eh
Sum of electronic and thermal Enthalpies -1007.420893 Eh
Sum of electronic and thermal Free Energies -1007.493799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9624 -3.2983 1.9472 4.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5750 -104.7068 -118.8970 -17.4948 6.9239 1.0167

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