GENERAL INFO

Title: 000064753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 O 4
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: -779.178040217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1382 0.0000 -1.4725 9.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8157 -98.5819 -94.1903 0.0029 7.3067 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -779.178039515 Eh
Zero-point correction 0.178941 Eh
Thermal correction to Energy 0.193489 Eh
Thermal correction to Enthalpy 0.194434 Eh
Thermal correction to Gibbs Free Energy 0.136012 Eh
Sum of electronic and zero-point Energies -778.999098 Eh
Sum of electronic and thermal Energies -778.984550 Eh
Sum of electronic and thermal Enthalpies -778.983606 Eh
Sum of electronic and thermal Free Energies -779.042028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1292 0.0028 -1.5272 9.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7314 -98.5819 -94.2018 0.0186 7.0595 0.0138

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