GENERAL INFO

Title: 000016593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 1 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: -945.253883042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 4.1255 -1.1623 4.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0121 -103.9799 -95.2516 0.0247 0.0081 -1.6953

JOB |

Energies

Energy Value Units
SCF Done: -945.253804557 Eh
Zero-point correction 0.356034 Eh
Thermal correction to Energy 0.374483 Eh
Thermal correction to Enthalpy 0.375427 Eh
Thermal correction to Gibbs Free Energy 0.307210 Eh
Sum of electronic and zero-point Energies -944.897770 Eh
Sum of electronic and thermal Energies -944.879321 Eh
Sum of electronic and thermal Enthalpies -944.878377 Eh
Sum of electronic and thermal Free Energies -944.946595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.1563 -4.2832 4.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0141 -97.0049 -102.9868 0.0008 0.0034 3.2134

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