GENERAL INFO

Title: 000077934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53489
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: -941.823091213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -5.2800 0.0007 5.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8445 -96.3362 -97.2731 -0.0009 0.0654 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -941.823091246 Eh
Zero-point correction 0.304545 Eh
Thermal correction to Energy 0.322999 Eh
Thermal correction to Enthalpy 0.323943 Eh
Thermal correction to Gibbs Free Energy 0.254008 Eh
Sum of electronic and zero-point Energies -941.518547 Eh
Sum of electronic and thermal Energies -941.500092 Eh
Sum of electronic and thermal Enthalpies -941.499148 Eh
Sum of electronic and thermal Free Energies -941.569083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -5.2800 -0.0019 5.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8444 -96.3497 -97.2732 0.0005 0.0364 0.0027

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