GENERAL INFO

Title: 000110010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 4 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: -1092.07002263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6776 0.6524 1.1984 5.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8842 -104.8414 -101.5071 -4.1536 -6.4372 3.4753

JOB |

Energies

Energy Value Units
SCF Done: -1092.07004010 Eh
Zero-point correction 0.310976 Eh
Thermal correction to Energy 0.331629 Eh
Thermal correction to Enthalpy 0.332573 Eh
Thermal correction to Gibbs Free Energy 0.258255 Eh
Sum of electronic and zero-point Energies -1091.759064 Eh
Sum of electronic and thermal Energies -1091.738411 Eh
Sum of electronic and thermal Enthalpies -1091.737467 Eh
Sum of electronic and thermal Free Energies -1091.811786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6765 0.7082 -1.1730 5.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5264 -104.2281 -102.1494 4.1376 -5.8947 -3.6990

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