GENERAL INFO

Title: 000131771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -703.067906571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2425 -6.5947 0.0021 6.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5216 -86.9686 -80.3967 0.2043 0.0045 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -703.067884175 Eh
Zero-point correction 0.168097 Eh
Thermal correction to Energy 0.180489 Eh
Thermal correction to Enthalpy 0.181433 Eh
Thermal correction to Gibbs Free Energy 0.126808 Eh
Sum of electronic and zero-point Energies -702.899788 Eh
Sum of electronic and thermal Energies -702.887395 Eh
Sum of electronic and thermal Enthalpies -702.886451 Eh
Sum of electronic and thermal Free Energies -702.941076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5901 6.5727 0.0006 6.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6690 -86.4936 -80.3965 1.2712 -0.0041 -0.0004

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