GENERAL INFO

Title: 000251818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14OS
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: -862.036111884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9954 -3.5102 -1.4366 4.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9197 -81.4460 -82.2876 -11.3383 -4.1156 -0.8723

JOB |

Energies

Energy Value Units
SCF Done: -862.036105948 Eh
Zero-point correction 0.211802 Eh
Thermal correction to Energy 0.224650 Eh
Thermal correction to Enthalpy 0.225594 Eh
Thermal correction to Gibbs Free Energy 0.173180 Eh
Sum of electronic and zero-point Energies -861.824304 Eh
Sum of electronic and thermal Energies -861.811456 Eh
Sum of electronic and thermal Enthalpies -861.810511 Eh
Sum of electronic and thermal Free Energies -861.862926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9933 3.7949 0.0066 4.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1316 -81.0988 -81.6178 -11.8248 -0.0044 -0.0052

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