GENERAL INFO

Title: 000061989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -861.070748640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 4.4383 -0.0003 4.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2956 -85.0717 -72.6570 -0.0043 -0.0293 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -861.070748477 Eh
Zero-point correction 0.202853 Eh
Thermal correction to Energy 0.216189 Eh
Thermal correction to Enthalpy 0.217133 Eh
Thermal correction to Gibbs Free Energy 0.159269 Eh
Sum of electronic and zero-point Energies -860.867895 Eh
Sum of electronic and thermal Energies -860.854559 Eh
Sum of electronic and thermal Enthalpies -860.853615 Eh
Sum of electronic and thermal Free Energies -860.911479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.4383 0.0000 4.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2956 -85.9840 -72.6569 0.0005 0.0371 0.0012

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