GENERAL INFO

Title: 000090289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57445
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: -589.849383500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7340 -1.2186 -0.0005 5.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3551 -62.0904 -70.9618 9.2337 -0.0017 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -589.849381442 Eh
Zero-point correction 0.158981 Eh
Thermal correction to Energy 0.169328 Eh
Thermal correction to Enthalpy 0.170272 Eh
Thermal correction to Gibbs Free Energy 0.123220 Eh
Sum of electronic and zero-point Energies -589.690401 Eh
Sum of electronic and thermal Energies -589.680054 Eh
Sum of electronic and thermal Enthalpies -589.679110 Eh
Sum of electronic and thermal Free Energies -589.726162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7762 -1.0002 -0.0005 5.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1061 -62.9311 -70.9615 9.3629 -0.0010 0.0029

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