GENERAL INFO

Title: 000026130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -511.405087284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0305 -1.3685 -0.0001 2.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3091 -51.4647 -58.3776 6.8622 -0.0014 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -511.405088848 Eh
Zero-point correction 0.104405 Eh
Thermal correction to Energy 0.112497 Eh
Thermal correction to Enthalpy 0.113442 Eh
Thermal correction to Gibbs Free Energy 0.071070 Eh
Sum of electronic and zero-point Energies -511.300684 Eh
Sum of electronic and thermal Energies -511.292591 Eh
Sum of electronic and thermal Enthalpies -511.291647 Eh
Sum of electronic and thermal Free Energies -511.334019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0553 -1.3309 -0.0001 2.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2064 -51.7738 -58.3776 7.0773 -0.0015 -0.0001

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