GENERAL INFO

Title: 000144277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -863.449643160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6896 -2.3820 -0.2818 2.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4578 -75.4773 -75.3516 -0.6821 1.4517 -3.3096

JOB |

Energies

Energy Value Units
SCF Done: -863.449643431 Eh
Zero-point correction 0.248920 Eh
Thermal correction to Energy 0.264520 Eh
Thermal correction to Enthalpy 0.265464 Eh
Thermal correction to Gibbs Free Energy 0.204857 Eh
Sum of electronic and zero-point Energies -863.200724 Eh
Sum of electronic and thermal Energies -863.185124 Eh
Sum of electronic and thermal Enthalpies -863.184180 Eh
Sum of electronic and thermal Free Energies -863.244786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7808 2.3467 -0.3372 2.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4143 -74.9630 -75.3027 -0.4103 -1.5197 3.1858

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