GENERAL INFO

Title: 000034037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21474
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: -511.440359107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3655 0.3238 -0.0011 1.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2840 -68.9481 -58.4091 -6.2789 0.0008 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -511.440350887 Eh
Zero-point correction 0.103805 Eh
Thermal correction to Energy 0.112259 Eh
Thermal correction to Enthalpy 0.113203 Eh
Thermal correction to Gibbs Free Energy 0.070054 Eh
Sum of electronic and zero-point Energies -511.336546 Eh
Sum of electronic and thermal Energies -511.328092 Eh
Sum of electronic and thermal Enthalpies -511.327148 Eh
Sum of electronic and thermal Free Energies -511.370297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3528 0.3734 0.0011 1.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8020 -69.3512 -58.4090 5.0720 0.0004 -0.0014

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