GENERAL INFO

Title: 000130937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75422
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: -628.216754727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0144 1.8137 -0.2719 1.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2895 -60.7917 -75.6673 12.3044 4.3834 -3.4016

JOB |

Energies

Energy Value Units
SCF Done: -628.216748855 Eh
Zero-point correction 0.179933 Eh
Thermal correction to Energy 0.192704 Eh
Thermal correction to Enthalpy 0.193648 Eh
Thermal correction to Gibbs Free Energy 0.140462 Eh
Sum of electronic and zero-point Energies -628.036816 Eh
Sum of electronic and thermal Energies -628.024045 Eh
Sum of electronic and thermal Enthalpies -628.023101 Eh
Sum of electronic and thermal Free Energies -628.076287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1654 1.7937 0.3453 1.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6168 -63.4438 -74.7943 -13.9751 3.4207 3.2257

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