GENERAL INFO

Title: 000150790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -549.416220485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4536 -1.3429 -0.2354 1.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2089 -56.7583 -65.9508 7.2127 -1.0692 -0.3546

JOB |

Energies

Energy Value Units
SCF Done: -549.416224022 Eh
Zero-point correction 0.107313 Eh
Thermal correction to Energy 0.116126 Eh
Thermal correction to Enthalpy 0.117070 Eh
Thermal correction to Gibbs Free Energy 0.072692 Eh
Sum of electronic and zero-point Energies -549.308911 Eh
Sum of electronic and thermal Energies -549.300098 Eh
Sum of electronic and thermal Enthalpies -549.299154 Eh
Sum of electronic and thermal Free Energies -549.343532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4755 -1.3196 -0.2305 1.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1273 -57.0364 -65.9392 7.3317 -1.0615 -0.3529

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