GENERAL INFO

Title: 000091901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58754
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: -589.852230466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3719 -4.6838 0.1032 7.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3133 -62.0103 -71.2949 -8.8479 -0.3247 0.9855

JOB |

Energies

Energy Value Units
SCF Done: -589.852222529 Eh
Zero-point correction 0.158573 Eh
Thermal correction to Energy 0.169038 Eh
Thermal correction to Enthalpy 0.169982 Eh
Thermal correction to Gibbs Free Energy 0.121685 Eh
Sum of electronic and zero-point Energies -589.693649 Eh
Sum of electronic and thermal Energies -589.683185 Eh
Sum of electronic and thermal Enthalpies -589.682241 Eh
Sum of electronic and thermal Free Energies -589.730538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1475 4.9274 -0.1719 7.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8050 -62.6291 -71.3021 9.5691 0.3540 0.8436

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