GENERAL INFO

Title: 000074656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -738.948699486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3199 5.5177 0.2646 7.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4209 -82.9322 -79.7836 -3.5048 -0.0739 -0.0450

JOB |

Energies

Energy Value Units
SCF Done: -738.948699957 Eh
Zero-point correction 0.144707 Eh
Thermal correction to Energy 0.157290 Eh
Thermal correction to Enthalpy 0.158234 Eh
Thermal correction to Gibbs Free Energy 0.103384 Eh
Sum of electronic and zero-point Energies -738.803993 Eh
Sum of electronic and thermal Energies -738.791410 Eh
Sum of electronic and thermal Enthalpies -738.790466 Eh
Sum of electronic and thermal Free Energies -738.845316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3138 5.5299 0.0010 7.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2923 -82.7088 -79.7856 3.8506 -0.0112 -0.0240

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