GENERAL INFO

Title: 000157167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95162
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: -549.511783763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3266 4.9297 0.0004 6.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1595 -56.6863 -65.0980 -2.6639 -0.0001 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -549.511783316 Eh
Zero-point correction 0.111102 Eh
Thermal correction to Energy 0.119450 Eh
Thermal correction to Enthalpy 0.120394 Eh
Thermal correction to Gibbs Free Energy 0.078006 Eh
Sum of electronic and zero-point Energies -549.400681 Eh
Sum of electronic and thermal Energies -549.392334 Eh
Sum of electronic and thermal Enthalpies -549.391390 Eh
Sum of electronic and thermal Free Energies -549.433777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2759 4.9737 0.0004 6.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2230 -56.8024 -65.0980 -2.8658 -0.0003 0.0005

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