GENERAL INFO

Title: 000148468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -893.620493182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1006 5.5689 0.0164 6.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6354 -104.4398 -105.9918 0.1154 0.0122 0.0444

JOB |

Energies

Energy Value Units
SCF Done: -893.620493539 Eh
Zero-point correction 0.212267 Eh
Thermal correction to Energy 0.228252 Eh
Thermal correction to Enthalpy 0.229196 Eh
Thermal correction to Gibbs Free Energy 0.166899 Eh
Sum of electronic and zero-point Energies -893.408226 Eh
Sum of electronic and thermal Energies -893.392242 Eh
Sum of electronic and thermal Enthalpies -893.391297 Eh
Sum of electronic and thermal Free Energies -893.453595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1628 5.5339 0.0025 6.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6704 -103.9730 -105.9920 0.5594 0.0240 0.0024

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