GENERAL INFO

Title: 000181525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 5 S 1
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: -1198.14094264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0063 1.4259 -2.0810 4.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3604 -107.6126 -113.0105 2.0652 7.4788 -2.0558

JOB |

Energies

Energy Value Units
SCF Done: -1198.14093274 Eh
Zero-point correction 0.189122 Eh
Thermal correction to Energy 0.205517 Eh
Thermal correction to Enthalpy 0.206461 Eh
Thermal correction to Gibbs Free Energy 0.146117 Eh
Sum of electronic and zero-point Energies -1197.951811 Eh
Sum of electronic and thermal Energies -1197.935416 Eh
Sum of electronic and thermal Enthalpies -1197.934472 Eh
Sum of electronic and thermal Free Energies -1197.994816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1415 1.6585 1.5832 4.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8822 -106.4566 -112.8403 -0.1454 7.1388 1.4710

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