GENERAL INFO

Title: 000093279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 4
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: -628.221634896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3297 -2.7767 0.3698 2.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3928 -63.6393 -72.4039 -2.9226 12.1323 -0.4473

JOB |

Energies

Energy Value Units
SCF Done: -628.221634467 Eh
Zero-point correction 0.178934 Eh
Thermal correction to Energy 0.192721 Eh
Thermal correction to Enthalpy 0.193665 Eh
Thermal correction to Gibbs Free Energy 0.134969 Eh
Sum of electronic and zero-point Energies -628.042700 Eh
Sum of electronic and thermal Energies -628.028913 Eh
Sum of electronic and thermal Enthalpies -628.027969 Eh
Sum of electronic and thermal Free Energies -628.086665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3558 2.7790 0.3251 2.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1810 -63.8216 -72.6452 -2.8874 -12.0083 0.1423

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