GENERAL INFO

Title: 000053833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -980.898471707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2613 -0.1665 -0.2164 0.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0984 -89.6078 -102.2683 -2.0832 4.1243 -0.6280

JOB |

Energies

Energy Value Units
SCF Done: -980.898414809 Eh
Zero-point correction 0.314374 Eh
Thermal correction to Energy 0.333132 Eh
Thermal correction to Enthalpy 0.334076 Eh
Thermal correction to Gibbs Free Energy 0.265909 Eh
Sum of electronic and zero-point Energies -980.584041 Eh
Sum of electronic and thermal Energies -980.565283 Eh
Sum of electronic and thermal Enthalpies -980.564339 Eh
Sum of electronic and thermal Free Energies -980.632506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2711 0.1398 0.2220 0.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4960 -89.6865 -102.6323 2.5758 -3.6728 1.2004

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