GENERAL INFO

Title: 000021348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -586.467696196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8127 -1.3389 -0.0002 2.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7212 -57.8867 -61.1194 -9.9748 0.0031 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -586.467700093 Eh
Zero-point correction 0.105396 Eh
Thermal correction to Energy 0.115508 Eh
Thermal correction to Enthalpy 0.116452 Eh
Thermal correction to Gibbs Free Energy 0.068498 Eh
Sum of electronic and zero-point Energies -586.362304 Eh
Sum of electronic and thermal Energies -586.352192 Eh
Sum of electronic and thermal Enthalpies -586.351248 Eh
Sum of electronic and thermal Free Energies -586.399202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7785 -1.3838 0.0002 2.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2179 -58.2604 -61.1195 10.5467 0.0030 -0.0014

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