GENERAL INFO

Title: 000253889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3S
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: -1010.98520309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6640 -5.8319 3.7420 7.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7199 -99.3778 -91.4047 -11.2714 5.7975 6.1755

JOB |

Energies

Energy Value Units
SCF Done: -1010.98519372 Eh
Zero-point correction 0.199385 Eh
Thermal correction to Energy 0.213366 Eh
Thermal correction to Enthalpy 0.214310 Eh
Thermal correction to Gibbs Free Energy 0.157703 Eh
Sum of electronic and zero-point Energies -1010.785809 Eh
Sum of electronic and thermal Energies -1010.771828 Eh
Sum of electronic and thermal Enthalpies -1010.770884 Eh
Sum of electronic and thermal Free Energies -1010.827490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8146 -6.2510 -2.8484 7.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8479 -98.8612 -89.4165 10.4965 3.3068 -3.8924

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