GENERAL INFO

Title: 000192119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 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: -704.581165873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7693 1.2633 0.7677 1.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3273 -75.9634 -78.3223 -12.1806 -9.8428 -2.3320

JOB |

Energies

Energy Value Units
SCF Done: -704.581156369 Eh
Zero-point correction 0.205822 Eh
Thermal correction to Energy 0.220987 Eh
Thermal correction to Enthalpy 0.221931 Eh
Thermal correction to Gibbs Free Energy 0.161007 Eh
Sum of electronic and zero-point Energies -704.375334 Eh
Sum of electronic and thermal Energies -704.360170 Eh
Sum of electronic and thermal Enthalpies -704.359226 Eh
Sum of electronic and thermal Free Energies -704.420149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7835 1.3048 -0.6792 1.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6367 -76.0012 -77.8724 12.7475 -9.0862 2.2825

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