GENERAL INFO

Title: 000298590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2S
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: -937.098378395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4116 3.6007 -0.2391 4.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9337 -95.7404 -76.5555 8.0883 -2.0369 0.3747

JOB |

Energies

Energy Value Units
SCF Done: -937.098367000 Eh
Zero-point correction 0.217583 Eh
Thermal correction to Energy 0.232017 Eh
Thermal correction to Enthalpy 0.232961 Eh
Thermal correction to Gibbs Free Energy 0.173757 Eh
Sum of electronic and zero-point Energies -936.880784 Eh
Sum of electronic and thermal Energies -936.866350 Eh
Sum of electronic and thermal Enthalpies -936.865406 Eh
Sum of electronic and thermal Free Energies -936.924610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4175 -3.5716 -0.4868 4.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8407 -94.8891 -76.8125 8.8825 2.8641 -1.9741

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