GENERAL INFO

Title: 000284317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180043
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: -936.999440306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3412 -4.9343 -1.9172 6.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2329 -85.4942 -89.1487 -12.9590 0.9029 -3.5385

JOB |

Energies

Energy Value Units
SCF Done: -936.999412719 Eh
Zero-point correction 0.217351 Eh
Thermal correction to Energy 0.230177 Eh
Thermal correction to Enthalpy 0.231121 Eh
Thermal correction to Gibbs Free Energy 0.179294 Eh
Sum of electronic and zero-point Energies -936.782062 Eh
Sum of electronic and thermal Energies -936.769236 Eh
Sum of electronic and thermal Enthalpies -936.768292 Eh
Sum of electronic and thermal Free Energies -936.820118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5383 4.9705 -1.2508 6.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8424 -84.9236 -88.4892 -11.5529 -2.8591 2.6834

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