GENERAL INFO

Title: 000151456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 2 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: -941.896820546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8049 -4.0982 -2.1357 4.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9580 -91.4061 -95.9589 -14.4491 -7.8382 3.3732

JOB |

Energies

Energy Value Units
SCF Done: -941.896813979 Eh
Zero-point correction 0.306202 Eh
Thermal correction to Energy 0.323593 Eh
Thermal correction to Enthalpy 0.324537 Eh
Thermal correction to Gibbs Free Energy 0.258784 Eh
Sum of electronic and zero-point Energies -941.590612 Eh
Sum of electronic and thermal Energies -941.573221 Eh
Sum of electronic and thermal Enthalpies -941.572277 Eh
Sum of electronic and thermal Free Energies -941.638030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5603 -2.4505 -3.9605 4.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0667 -96.3660 -93.7370 8.3565 12.9814 2.3619

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