GENERAL INFO

Title: 000082417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1365.42643355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6134 -4.4879 1.9939 5.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3386 -136.7837 -153.5003 -32.4238 13.5774 2.9941

JOB |

Energies

Energy Value Units
SCF Done: -1365.42641656 Eh
Zero-point correction 0.470526 Eh
Thermal correction to Energy 0.499141 Eh
Thermal correction to Enthalpy 0.500086 Eh
Thermal correction to Gibbs Free Energy 0.403546 Eh
Sum of electronic and zero-point Energies -1364.955891 Eh
Sum of electronic and thermal Energies -1364.927275 Eh
Sum of electronic and thermal Enthalpies -1364.926331 Eh
Sum of electronic and thermal Free Energies -1365.022871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7559 4.4927 -1.8582 5.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4799 -133.9632 -153.1141 31.8719 -12.6804 2.6423

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