GENERAL INFO

Title: 000079239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51532
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: -703.025643527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1347 8.7522 -1.3255 8.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5544 -86.7250 -82.9674 5.9994 -3.3635 -0.0159

JOB |

Energies

Energy Value Units
SCF Done: -703.025611015 Eh
Zero-point correction 0.166959 Eh
Thermal correction to Energy 0.180349 Eh
Thermal correction to Enthalpy 0.181293 Eh
Thermal correction to Gibbs Free Energy 0.124832 Eh
Sum of electronic and zero-point Energies -702.858652 Eh
Sum of electronic and thermal Energies -702.845262 Eh
Sum of electronic and thermal Enthalpies -702.844318 Eh
Sum of electronic and thermal Free Energies -702.900779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4705 -8.6801 0.9300 8.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1272 -86.6419 -83.3988 -2.6936 2.3232 1.4738

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