GENERAL INFO

Title: 000233181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135572
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: -937.155096493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1224 -0.7263 1.4338 2.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3232 -87.2916 -83.2883 -1.3761 -0.2580 -4.6819

JOB |

Energies

Energy Value Units
SCF Done: -937.155152855 Eh
Zero-point correction 0.218908 Eh
Thermal correction to Energy 0.231849 Eh
Thermal correction to Enthalpy 0.232793 Eh
Thermal correction to Gibbs Free Energy 0.179040 Eh
Sum of electronic and zero-point Energies -936.936245 Eh
Sum of electronic and thermal Energies -936.923304 Eh
Sum of electronic and thermal Enthalpies -936.922360 Eh
Sum of electronic and thermal Free Energies -936.976113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2156 1.2504 -0.7828 2.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4629 -82.2708 -87.6374 1.2824 1.6860 -4.5293

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