GENERAL INFO

Title: 000004624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -591.122640791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0199 1.6131 1.5393 2.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6137 -52.8635 -76.2026 4.5017 -6.4938 3.6451

JOB |

Energies

Energy Value Units
SCF Done: -591.122614607 Eh
Zero-point correction 0.181395 Eh
Thermal correction to Energy 0.194072 Eh
Thermal correction to Enthalpy 0.195016 Eh
Thermal correction to Gibbs Free Energy 0.142943 Eh
Sum of electronic and zero-point Energies -590.941220 Eh
Sum of electronic and thermal Energies -590.928543 Eh
Sum of electronic and thermal Enthalpies -590.927598 Eh
Sum of electronic and thermal Free Energies -590.979671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0711 -1.7186 -1.4190 2.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0556 -52.9387 -76.7750 -5.0995 6.6419 2.2183

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