GENERAL INFO

Title: 000095638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60783
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: -898.061252240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1630 0.1791 2.8147 5.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8323 -76.5574 -72.8755 0.1881 -7.6667 -1.0916

JOB |

Energies

Energy Value Units
SCF Done: -898.061252897 Eh
Zero-point correction 0.203788 Eh
Thermal correction to Energy 0.216989 Eh
Thermal correction to Enthalpy 0.217933 Eh
Thermal correction to Gibbs Free Energy 0.164335 Eh
Sum of electronic and zero-point Energies -897.857465 Eh
Sum of electronic and thermal Energies -897.844264 Eh
Sum of electronic and thermal Enthalpies -897.843320 Eh
Sum of electronic and thermal Free Energies -897.896918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1567 0.3454 -2.8108 5.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8272 -76.6523 -72.9395 0.1590 -7.2718 0.9512

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