GENERAL INFO

Title: 000075322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 3 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: -1012.19033074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3114 -1.5364 2.8224 3.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2881 -91.5068 -99.0415 4.5680 -8.1499 3.3260

JOB |

Energies

Energy Value Units
SCF Done: -1012.19030487 Eh
Zero-point correction 0.217724 Eh
Thermal correction to Energy 0.233497 Eh
Thermal correction to Enthalpy 0.234441 Eh
Thermal correction to Gibbs Free Energy 0.172286 Eh
Sum of electronic and zero-point Energies -1011.972581 Eh
Sum of electronic and thermal Energies -1011.956808 Eh
Sum of electronic and thermal Enthalpies -1011.955864 Eh
Sum of electronic and thermal Free Energies -1012.018019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2914 1.3777 -2.9052 3.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5809 -91.3773 -98.5455 -3.0524 8.2884 2.9497

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