GENERAL INFO

Title: 000103223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -1247.84904288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1485 1.2695 0.6088 5.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9939 -128.4361 -126.7586 10.6264 8.0862 4.7319

JOB |

Energies

Energy Value Units
SCF Done: -1247.84913459 Eh
Zero-point correction 0.399867 Eh
Thermal correction to Energy 0.425546 Eh
Thermal correction to Enthalpy 0.426490 Eh
Thermal correction to Gibbs Free Energy 0.338711 Eh
Sum of electronic and zero-point Energies -1247.449268 Eh
Sum of electronic and thermal Energies -1247.423589 Eh
Sum of electronic and thermal Enthalpies -1247.422645 Eh
Sum of electronic and thermal Free Energies -1247.510423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1515 1.3034 -0.5011 5.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2440 -127.4377 -127.7251 -10.2962 7.1139 -4.7697

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