GENERAL INFO

Title: 000205989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8OS
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: -858.459420559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9678 2.5154 0.0914 6.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9462 -69.2905 -80.2911 -7.7841 -0.3257 0.4129

JOB |

Energies

Energy Value Units
SCF Done: -858.459400061 Eh
Zero-point correction 0.149128 Eh
Thermal correction to Energy 0.159315 Eh
Thermal correction to Enthalpy 0.160259 Eh
Thermal correction to Gibbs Free Energy 0.112595 Eh
Sum of electronic and zero-point Energies -858.310272 Eh
Sum of electronic and thermal Energies -858.300085 Eh
Sum of electronic and thermal Enthalpies -858.299141 Eh
Sum of electronic and thermal Free Energies -858.346805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0873 2.2132 0.0006 6.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6270 -68.3783 -80.3064 -6.0135 0.0081 0.0019

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