GENERAL INFO

Title: 000008743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -699.818351019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 7.8008 -0.0004 7.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9910 -76.8047 -73.4399 0.0000 -0.0020 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -699.818351018 Eh
Zero-point correction 0.118237 Eh
Thermal correction to Energy 0.129455 Eh
Thermal correction to Enthalpy 0.130399 Eh
Thermal correction to Gibbs Free Energy 0.080429 Eh
Sum of electronic and zero-point Energies -699.700114 Eh
Sum of electronic and thermal Energies -699.688896 Eh
Sum of electronic and thermal Enthalpies -699.687952 Eh
Sum of electronic and thermal Free Energies -699.737922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.8008 -0.0004 7.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9910 -78.1191 -73.4399 -0.0002 -0.0020 0.0055

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