GENERAL INFO

Title: 000159648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -703.343675943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7585 -5.8511 2.4083 6.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5870 -81.7425 -79.4731 6.3470 -2.7171 -0.7255

JOB |

Energies

Energy Value Units
SCF Done: -703.343690674 Eh
Zero-point correction 0.179835 Eh
Thermal correction to Energy 0.195168 Eh
Thermal correction to Enthalpy 0.196112 Eh
Thermal correction to Gibbs Free Energy 0.135658 Eh
Sum of electronic and zero-point Energies -703.163855 Eh
Sum of electronic and thermal Energies -703.148523 Eh
Sum of electronic and thermal Enthalpies -703.147579 Eh
Sum of electronic and thermal Free Energies -703.208033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2896 5.6780 -2.3761 6.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1225 -80.5269 -79.6385 -8.5475 2.5232 -0.7483

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