GENERAL INFO

Title: 000252417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154287
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: -625.737021100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1591 1.7702 -0.0005 8.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4400 -71.7471 -70.1271 1.5815 -0.0022 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -625.737009203 Eh
Zero-point correction 0.134818 Eh
Thermal correction to Energy 0.145785 Eh
Thermal correction to Enthalpy 0.146729 Eh
Thermal correction to Gibbs Free Energy 0.097777 Eh
Sum of electronic and zero-point Energies -625.602191 Eh
Sum of electronic and thermal Energies -625.591224 Eh
Sum of electronic and thermal Enthalpies -625.590280 Eh
Sum of electronic and thermal Free Energies -625.639232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1028 2.0119 0.0005 8.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6611 -71.6912 -70.1269 -1.5675 -0.0021 0.0003

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