GENERAL INFO

Title: 000276640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO4
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: -628.196668260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2479 6.5017 3.1585 7.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7029 -75.3924 -74.5334 2.1726 -1.4381 -0.1868

JOB |

Energies

Energy Value Units
SCF Done: -628.196663271 Eh
Zero-point correction 0.175090 Eh
Thermal correction to Energy 0.188611 Eh
Thermal correction to Enthalpy 0.189555 Eh
Thermal correction to Gibbs Free Energy 0.133627 Eh
Sum of electronic and zero-point Energies -628.021574 Eh
Sum of electronic and thermal Energies -628.008052 Eh
Sum of electronic and thermal Enthalpies -628.007108 Eh
Sum of electronic and thermal Free Energies -628.063037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5376 -6.0124 -2.9393 7.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1184 -74.7119 -74.5186 -4.6942 1.5316 -0.6971

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