GENERAL INFO

Title: 000268620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O4S
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: -1123.12618728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5823 -2.0403 -0.6388 4.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0959 -96.1940 -101.8546 11.4219 3.6390 -4.0133

JOB |

Energies

Energy Value Units
SCF Done: -1123.12619931 Eh
Zero-point correction 0.187365 Eh
Thermal correction to Energy 0.202885 Eh
Thermal correction to Enthalpy 0.203829 Eh
Thermal correction to Gibbs Free Energy 0.144252 Eh
Sum of electronic and zero-point Energies -1122.938835 Eh
Sum of electronic and thermal Energies -1122.923314 Eh
Sum of electronic and thermal Enthalpies -1122.922370 Eh
Sum of electronic and thermal Free Energies -1122.981947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6106 2.0636 0.3309 4.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5662 -96.6568 -100.6505 -11.3272 -2.1000 -4.3681

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