GENERAL INFO

Title: 000286443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8OS
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: -782.332883031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3205 3.2641 0.6850 5.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2360 -65.3056 -69.3182 7.6338 -1.2211 -0.4609

JOB |

Energies

Energy Value Units
SCF Done: -782.332892764 Eh
Zero-point correction 0.135982 Eh
Thermal correction to Energy 0.145741 Eh
Thermal correction to Enthalpy 0.146685 Eh
Thermal correction to Gibbs Free Energy 0.100166 Eh
Sum of electronic and zero-point Energies -782.196911 Eh
Sum of electronic and thermal Energies -782.187151 Eh
Sum of electronic and thermal Enthalpies -782.186207 Eh
Sum of electronic and thermal Free Energies -782.232726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7200 3.9934 0.0251 5.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2577 -66.2991 -69.5462 6.8022 -0.0386 -0.0176

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