GENERAL INFO

Title: 000237440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4S
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: -1124.17301767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0666 -2.0353 3.7652 4.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5367 -112.1088 -111.4883 -6.1800 -5.9450 -0.5942

JOB |

Energies

Energy Value Units
SCF Done: -1124.17310188 Eh
Zero-point correction 0.205932 Eh
Thermal correction to Energy 0.222665 Eh
Thermal correction to Enthalpy 0.223609 Eh
Thermal correction to Gibbs Free Energy 0.160401 Eh
Sum of electronic and zero-point Energies -1123.967169 Eh
Sum of electronic and thermal Energies -1123.950437 Eh
Sum of electronic and thermal Enthalpies -1123.949492 Eh
Sum of electronic and thermal Free Energies -1124.012701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5670 3.8302 -1.1535 4.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4407 -107.9337 -111.3013 7.3554 10.1740 3.2399

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