GENERAL INFO

Title: 000004075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1541
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: -550.703654037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0332 0.3224 0.1407 5.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9733 -45.9277 -67.6145 3.3669 -0.0022 0.2148

JOB |

Energies

Energy Value Units
SCF Done: -550.703649973 Eh
Zero-point correction 0.131652 Eh
Thermal correction to Energy 0.141938 Eh
Thermal correction to Enthalpy 0.142883 Eh
Thermal correction to Gibbs Free Energy 0.095864 Eh
Sum of electronic and zero-point Energies -550.571998 Eh
Sum of electronic and thermal Energies -550.561712 Eh
Sum of electronic and thermal Enthalpies -550.560767 Eh
Sum of electronic and thermal Free Energies -550.607786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0418 -0.1924 0.0090 5.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9100 -45.7680 -67.6116 -3.1750 -0.0363 -0.0094

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