GENERAL INFO

Title: 000137593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -707.355122696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4464 2.9651 1.4485 3.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4964 -55.9924 -56.8394 -6.3092 -0.3826 0.3394

JOB |

Energies

Energy Value Units
SCF Done: -707.355112036 Eh
Zero-point correction 0.145702 Eh
Thermal correction to Energy 0.155278 Eh
Thermal correction to Enthalpy 0.156222 Eh
Thermal correction to Gibbs Free Energy 0.109246 Eh
Sum of electronic and zero-point Energies -707.209410 Eh
Sum of electronic and thermal Energies -707.199834 Eh
Sum of electronic and thermal Enthalpies -707.198890 Eh
Sum of electronic and thermal Free Energies -707.245866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6882 -3.1872 0.6762 3.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9861 -54.1575 -56.9506 -5.2825 -1.3851 -0.1379

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