GENERAL INFO

Title: 000030762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 6
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: -1157.69285787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4385 1.5482 3.4000 4.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2084 -135.0711 -134.4722 0.5777 -9.6124 -2.0168

JOB |

Energies

Energy Value Units
SCF Done: -1157.69279838 Eh
Zero-point correction 0.301566 Eh
Thermal correction to Energy 0.324950 Eh
Thermal correction to Enthalpy 0.325895 Eh
Thermal correction to Gibbs Free Energy 0.245516 Eh
Sum of electronic and zero-point Energies -1157.391232 Eh
Sum of electronic and thermal Energies -1157.367848 Eh
Sum of electronic and thermal Enthalpies -1157.366904 Eh
Sum of electronic and thermal Free Energies -1157.447282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1983 -1.1390 3.7118 4.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5505 -134.8194 -136.6379 1.7127 9.4481 2.3838

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