GENERAL INFO

Title: 000083103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -550.601686559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4094 0.2181 0.0010 7.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3319 -57.0256 -64.8071 5.8545 0.0011 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -550.601661122 Eh
Zero-point correction 0.130517 Eh
Thermal correction to Energy 0.139533 Eh
Thermal correction to Enthalpy 0.140477 Eh
Thermal correction to Gibbs Free Energy 0.096571 Eh
Sum of electronic and zero-point Energies -550.471144 Eh
Sum of electronic and thermal Energies -550.462128 Eh
Sum of electronic and thermal Enthalpies -550.461184 Eh
Sum of electronic and thermal Free Energies -550.505090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3590 0.8875 0.0010 7.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2746 -58.0695 -64.8060 6.3471 0.0013 0.0004

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