GENERAL INFO

Title: 000107208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 5
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: -662.962619885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5001 -2.6015 3.2329 6.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6746 -79.9346 -67.9496 -5.4835 -2.3693 0.9655

JOB |

Energies

Energy Value Units
SCF Done: -662.962618867 Eh
Zero-point correction 0.134558 Eh
Thermal correction to Energy 0.146032 Eh
Thermal correction to Enthalpy 0.146976 Eh
Thermal correction to Gibbs Free Energy 0.094655 Eh
Sum of electronic and zero-point Energies -662.828061 Eh
Sum of electronic and thermal Energies -662.816587 Eh
Sum of electronic and thermal Enthalpies -662.815643 Eh
Sum of electronic and thermal Free Energies -662.867964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4846 -2.7740 3.1138 6.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5961 -80.0230 -68.0090 -5.0662 -2.9676 0.5346

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