GENERAL INFO

Title: 000199074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -898.064913025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6006 -1.2099 0.2720 3.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4973 -72.3269 -77.9668 4.9993 -1.9898 -0.4652

JOB |

Energies

Energy Value Units
SCF Done: -898.064844940 Eh
Zero-point correction 0.204497 Eh
Thermal correction to Energy 0.217415 Eh
Thermal correction to Enthalpy 0.218359 Eh
Thermal correction to Gibbs Free Energy 0.165502 Eh
Sum of electronic and zero-point Energies -897.860348 Eh
Sum of electronic and thermal Energies -897.847430 Eh
Sum of electronic and thermal Enthalpies -897.846486 Eh
Sum of electronic and thermal Free Energies -897.899343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4501 -1.5603 0.4071 3.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1588 -73.9275 -78.1004 6.0026 -1.1191 2.0843

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