GENERAL INFO

Title: 000093455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 4 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: -1124.35144972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7682 0.4910 -0.8202 1.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2758 -88.9629 -99.0962 -10.1315 5.3011 9.6942

JOB |

Energies

Energy Value Units
SCF Done: -1124.35145950 Eh
Zero-point correction 0.208403 Eh
Thermal correction to Energy 0.225274 Eh
Thermal correction to Enthalpy 0.226218 Eh
Thermal correction to Gibbs Free Energy 0.161315 Eh
Sum of electronic and zero-point Energies -1124.143056 Eh
Sum of electronic and thermal Energies -1124.126185 Eh
Sum of electronic and thermal Enthalpies -1124.125241 Eh
Sum of electronic and thermal Free Energies -1124.190145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8162 0.0545 -0.9131 1.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9352 -87.6427 -105.1020 -8.9543 -7.6123 -5.7789

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