GENERAL INFO

Title: 000088290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -708.620446126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4890 2.1330 -0.7353 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9964 -59.6796 -55.6112 7.4184 2.7344 -2.8747

JOB |

Energies

Energy Value Units
SCF Done: -708.620426164 Eh
Zero-point correction 0.164181 Eh
Thermal correction to Energy 0.174201 Eh
Thermal correction to Enthalpy 0.175146 Eh
Thermal correction to Gibbs Free Energy 0.129510 Eh
Sum of electronic and zero-point Energies -708.456245 Eh
Sum of electronic and thermal Energies -708.446225 Eh
Sum of electronic and thermal Enthalpies -708.445281 Eh
Sum of electronic and thermal Free Energies -708.490916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2562 -2.2426 0.8382 2.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9225 -58.8450 -55.2625 -7.7618 -2.2219 -2.0936

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