GENERAL INFO

Title: 000093814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -940.774638374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2906 0.2926 1.3593 1.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9547 -97.3283 -88.2585 2.9504 -4.6921 -2.3624

JOB |

Energies

Energy Value Units
SCF Done: -940.774604014 Eh
Zero-point correction 0.281412 Eh
Thermal correction to Energy 0.298193 Eh
Thermal correction to Enthalpy 0.299137 Eh
Thermal correction to Gibbs Free Energy 0.233326 Eh
Sum of electronic and zero-point Energies -940.493192 Eh
Sum of electronic and thermal Energies -940.476411 Eh
Sum of electronic and thermal Enthalpies -940.475467 Eh
Sum of electronic and thermal Free Energies -940.541278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2956 -0.1207 1.3805 1.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2750 -96.5556 -88.6965 4.9151 3.8112 3.5040

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