GENERAL INFO

Title: /Comparison 33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313011
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C10H10O2S
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
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 CS NOp 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiethylEther
Eps= 4.240000
Eps(inf)= 1.829527

JOB |

Energies

Energy Value Units
SCF Done: -935.666741316 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1471 0.1310 0.0000 5.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8457 -68.5818 -78.5054 -4.8702 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -935.666741316 Eh
Zero-point correction 0.180350 Eh
Thermal correction to Energy 0.191562 Eh
Thermal correction to Enthalpy 0.192506 Eh
Thermal correction to Gibbs Free Energy 0.141427 Eh
Sum of electronic and zero-point Energies -935.486391 Eh
Sum of electronic and thermal Energies -935.475180 Eh
Sum of electronic and thermal Enthalpies -935.474236 Eh
Sum of electronic and thermal Free Energies -935.525314 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1471 0.1310 -0.0000 5.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8458 -68.5819 -78.5054 -4.8701 -0.0000 -0.0000

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