GENERAL INFO

Title: 000251502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO4
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: -701.875822592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2934 -2.5679 -0.1028 3.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5902 -96.5878 -81.0906 -14.3017 -2.7065 -0.8019

JOB |

Energies

Energy Value Units
SCF Done: -701.875833568 Eh
Zero-point correction 0.148186 Eh
Thermal correction to Energy 0.159563 Eh
Thermal correction to Enthalpy 0.160507 Eh
Thermal correction to Gibbs Free Energy 0.109012 Eh
Sum of electronic and zero-point Energies -701.727648 Eh
Sum of electronic and thermal Energies -701.716271 Eh
Sum of electronic and thermal Enthalpies -701.715326 Eh
Sum of electronic and thermal Free Energies -701.766822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0772 3.2620 0.2530 3.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5703 -84.2489 -80.7583 17.1903 2.7183 1.0216

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