GENERAL INFO

Title: 000116945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 4 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: -1011.37403369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5444 -0.8642 1.7646 2.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0262 -93.4111 -83.9986 13.4036 5.5267 1.0478

JOB |

Energies

Energy Value Units
SCF Done: -1011.37404250 Eh
Zero-point correction 0.211853 Eh
Thermal correction to Energy 0.228106 Eh
Thermal correction to Enthalpy 0.229050 Eh
Thermal correction to Gibbs Free Energy 0.162722 Eh
Sum of electronic and zero-point Energies -1011.162190 Eh
Sum of electronic and thermal Energies -1011.145937 Eh
Sum of electronic and thermal Enthalpies -1011.144992 Eh
Sum of electronic and thermal Free Energies -1011.211321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5597 -0.0789 -1.9590 2.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2679 -89.6657 -87.0407 -15.2633 2.5179 4.6565

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