GENERAL INFO

Title: 000155355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -823.769127926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6999 1.7281 -0.0002 1.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5468 -73.8150 -83.4542 -2.1617 0.0021 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -823.769135705 Eh
Zero-point correction 0.193543 Eh
Thermal correction to Energy 0.203910 Eh
Thermal correction to Enthalpy 0.204854 Eh
Thermal correction to Gibbs Free Energy 0.157914 Eh
Sum of electronic and zero-point Energies -823.575593 Eh
Sum of electronic and thermal Energies -823.565226 Eh
Sum of electronic and thermal Enthalpies -823.564282 Eh
Sum of electronic and thermal Free Energies -823.611221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4691 1.8045 0.0002 1.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3733 -72.8942 -83.4545 2.4581 0.0018 0.0002

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