GENERAL INFO

Title: 000018319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -984.500337324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2023 -4.3283 -1.3256 4.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2485 -110.9892 -103.9914 28.4158 7.9187 -2.0234

JOB |

Energies

Energy Value Units
SCF Done: -984.500354430 Eh
Zero-point correction 0.384025 Eh
Thermal correction to Energy 0.405458 Eh
Thermal correction to Enthalpy 0.406403 Eh
Thermal correction to Gibbs Free Energy 0.329901 Eh
Sum of electronic and zero-point Energies -984.116329 Eh
Sum of electronic and thermal Energies -984.094896 Eh
Sum of electronic and thermal Enthalpies -984.093952 Eh
Sum of electronic and thermal Free Energies -984.170453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1848 -4.3178 -1.3620 4.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8811 -110.9314 -104.2010 26.5849 7.5899 -2.3711

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