GENERAL INFO

Title: 000287556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O4S
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: -1207.64363611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7810 -0.9632 1.5734 2.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0413 -101.5801 -125.9406 2.5579 8.8396 3.9125

JOB |

Energies

Energy Value Units
SCF Done: -1207.64364035 Eh
Zero-point correction 0.351152 Eh
Thermal correction to Energy 0.374507 Eh
Thermal correction to Enthalpy 0.375451 Eh
Thermal correction to Gibbs Free Energy 0.297575 Eh
Sum of electronic and zero-point Energies -1207.292488 Eh
Sum of electronic and thermal Energies -1207.269134 Eh
Sum of electronic and thermal Enthalpies -1207.268190 Eh
Sum of electronic and thermal Free Energies -1207.346066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8065 0.4627 1.7601 2.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2722 -104.5074 -127.6004 5.0664 -7.9316 -1.8627

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