GENERAL INFO

Title: 000016097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -663.820869981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8152 1.5236 -1.1781 5.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9293 -66.0856 -78.5528 4.9495 0.3665 7.4543

JOB |

Energies

Energy Value Units
SCF Done: -663.820861925 Eh
Zero-point correction 0.140170 Eh
Thermal correction to Energy 0.151958 Eh
Thermal correction to Enthalpy 0.152902 Eh
Thermal correction to Gibbs Free Energy 0.101549 Eh
Sum of electronic and zero-point Energies -663.680691 Eh
Sum of electronic and thermal Energies -663.668904 Eh
Sum of electronic and thermal Enthalpies -663.667960 Eh
Sum of electronic and thermal Free Energies -663.719313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3449 2.4690 1.3863 5.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7946 -64.0535 -78.6173 -3.1532 -1.0679 -7.1343

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