GENERAL INFO

Title: 000139846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -786.901528794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8367 -1.2762 1.5455 2.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7539 -71.2511 -78.2797 -2.1239 1.5998 3.2689

JOB |

Energies

Energy Value Units
SCF Done: -786.901535389 Eh
Zero-point correction 0.209046 Eh
Thermal correction to Energy 0.220839 Eh
Thermal correction to Enthalpy 0.221783 Eh
Thermal correction to Gibbs Free Energy 0.169777 Eh
Sum of electronic and zero-point Energies -786.692489 Eh
Sum of electronic and thermal Energies -786.680696 Eh
Sum of electronic and thermal Enthalpies -786.679752 Eh
Sum of electronic and thermal Free Energies -786.731759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8853 -0.1415 1.9783 2.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4527 -70.4519 -78.7665 -0.8565 2.2556 -2.2602

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