GENERAL INFO

Title: 000289823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO4S
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: -1215.11623316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3725 -3.1361 -3.2193 5.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6223 -110.1640 -125.7130 -3.7968 -3.2566 -5.8367

JOB |

Energies

Energy Value Units
SCF Done: -1215.11624938 Eh
Zero-point correction 0.187263 Eh
Thermal correction to Energy 0.203060 Eh
Thermal correction to Enthalpy 0.204004 Eh
Thermal correction to Gibbs Free Energy 0.144718 Eh
Sum of electronic and zero-point Energies -1214.928986 Eh
Sum of electronic and thermal Energies -1214.913190 Eh
Sum of electronic and thermal Enthalpies -1214.912246 Eh
Sum of electronic and thermal Free Energies -1214.971532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3296 3.3173 -3.0792 5.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8099 -109.7535 -123.9281 -4.5952 4.2764 5.5976

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