GENERAL INFO

Title: 000097921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 3
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: -627.886125570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4481 0.9877 0.7293 8.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1513 -62.3554 -77.8958 -3.0652 0.1192 1.1601

JOB |

Energies

Energy Value Units
SCF Done: -627.886117117 Eh
Zero-point correction 0.164508 Eh
Thermal correction to Energy 0.176512 Eh
Thermal correction to Enthalpy 0.177456 Eh
Thermal correction to Gibbs Free Energy 0.125206 Eh
Sum of electronic and zero-point Energies -627.721609 Eh
Sum of electronic and thermal Energies -627.709606 Eh
Sum of electronic and thermal Enthalpies -627.708661 Eh
Sum of electronic and thermal Free Energies -627.760911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5183 -0.5695 0.0018 8.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6768 -64.4645 -78.0336 -8.3075 0.0282 -0.0003

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