GENERAL INFO

Title: 000075599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -589.948567988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9187 0.6689 -1.2189 4.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3431 -63.9043 -73.7256 1.6524 -5.6288 2.9760

JOB |

Energies

Energy Value Units
SCF Done: -589.948547454 Eh
Zero-point correction 0.160175 Eh
Thermal correction to Energy 0.171703 Eh
Thermal correction to Enthalpy 0.172647 Eh
Thermal correction to Gibbs Free Energy 0.122975 Eh
Sum of electronic and zero-point Energies -589.788373 Eh
Sum of electronic and thermal Energies -589.776844 Eh
Sum of electronic and thermal Enthalpies -589.775900 Eh
Sum of electronic and thermal Free Energies -589.825573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8492 -0.4708 1.5000 4.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9941 -63.7411 -74.6271 -2.1318 4.3170 3.0468

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