GENERAL INFO

Title: 000007494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4360
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: -589.853276226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1756 1.3909 0.7572 7.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1272 -66.3278 -68.2395 -0.2470 -7.3109 -2.3756

JOB |

Energies

Energy Value Units
SCF Done: -589.853247216 Eh
Zero-point correction 0.159640 Eh
Thermal correction to Energy 0.170765 Eh
Thermal correction to Enthalpy 0.171710 Eh
Thermal correction to Gibbs Free Energy 0.121291 Eh
Sum of electronic and zero-point Energies -589.693607 Eh
Sum of electronic and thermal Energies -589.682482 Eh
Sum of electronic and thermal Enthalpies -589.681538 Eh
Sum of electronic and thermal Free Energies -589.731956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1253 1.5172 0.9626 7.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4162 -65.7351 -68.8210 1.2052 -7.2276 -1.7587

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