GENERAL INFO

Title: 000284512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12S
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: -823.748277876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9365 -2.0924 -0.7258 2.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4926 -73.4834 -84.1439 7.1070 0.7570 -1.1587

JOB |

Energies

Energy Value Units
SCF Done: -823.748263341 Eh
Zero-point correction 0.196354 Eh
Thermal correction to Energy 0.207053 Eh
Thermal correction to Enthalpy 0.207997 Eh
Thermal correction to Gibbs Free Energy 0.158809 Eh
Sum of electronic and zero-point Energies -823.551910 Eh
Sum of electronic and thermal Energies -823.541210 Eh
Sum of electronic and thermal Enthalpies -823.540266 Eh
Sum of electronic and thermal Free Energies -823.589454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9359 2.1875 0.3485 2.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1051 -73.8382 -83.2141 -6.4840 0.0933 -2.3094

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