GENERAL INFO

Title: 000074806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -866.751984290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -3.9777 -1.4953 4.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6659 -91.6319 -82.9984 0.0007 0.0017 0.1355

JOB |

Energies

Energy Value Units
SCF Done: -866.752040959 Eh
Zero-point correction 0.300727 Eh
Thermal correction to Energy 0.318054 Eh
Thermal correction to Enthalpy 0.318998 Eh
Thermal correction to Gibbs Free Energy 0.252644 Eh
Sum of electronic and zero-point Energies -866.451314 Eh
Sum of electronic and thermal Energies -866.433987 Eh
Sum of electronic and thermal Enthalpies -866.433043 Eh
Sum of electronic and thermal Free Energies -866.499397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 2.4378 -3.4809 4.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6655 -88.6642 -86.6013 -0.0004 -0.0012 4.0740

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