GENERAL INFO

Title: 000228582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO4
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: -625.719460427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8750 -1.5631 -0.0005 2.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3641 -67.6824 -67.4109 -14.2689 -0.0169 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -625.719450198 Eh
Zero-point correction 0.133417 Eh
Thermal correction to Energy 0.144873 Eh
Thermal correction to Enthalpy 0.145817 Eh
Thermal correction to Gibbs Free Energy 0.094441 Eh
Sum of electronic and zero-point Energies -625.586033 Eh
Sum of electronic and thermal Energies -625.574577 Eh
Sum of electronic and thermal Enthalpies -625.573633 Eh
Sum of electronic and thermal Free Energies -625.625009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8268 1.6192 -0.0010 2.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6498 -68.3780 -67.4108 14.8074 0.0028 0.0011

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