GENERAL INFO

Title: 000007048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3134
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: -550.583656208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8911 -0.2488 0.0012 6.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9180 -52.9215 -64.8091 4.6504 0.0032 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -550.583686602 Eh
Zero-point correction 0.131191 Eh
Thermal correction to Energy 0.140031 Eh
Thermal correction to Enthalpy 0.140975 Eh
Thermal correction to Gibbs Free Energy 0.097139 Eh
Sum of electronic and zero-point Energies -550.452496 Eh
Sum of electronic and thermal Energies -550.443656 Eh
Sum of electronic and thermal Enthalpies -550.442711 Eh
Sum of electronic and thermal Free Energies -550.486548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3490 2.6903 0.0012 6.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0634 -58.8149 -64.8094 8.3971 0.0033 0.0003

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