GENERAL INFO

Title: 000001153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -629.197335407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6650 1.2051 -2.0746 2.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3033 -75.9485 -76.1441 6.5336 -3.0650 0.7992

JOB |

Energies

Energy Value Units
SCF Done: -629.197360788 Eh
Zero-point correction 0.188088 Eh
Thermal correction to Energy 0.200885 Eh
Thermal correction to Enthalpy 0.201829 Eh
Thermal correction to Gibbs Free Energy 0.147621 Eh
Sum of electronic and zero-point Energies -629.009273 Eh
Sum of electronic and thermal Energies -628.996476 Eh
Sum of electronic and thermal Enthalpies -628.995532 Eh
Sum of electronic and thermal Free Energies -629.049740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7637 1.1503 2.0717 2.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8846 -75.5526 -76.0026 -6.7576 -3.6886 -0.4391

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