GENERAL INFO

Title: 000040095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 1 S 2
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: -1261.21852736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1961 2.2351 -3.9467 4.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0697 -100.5117 -94.8115 1.3212 3.9065 4.2020

JOB |

Energies

Energy Value Units
SCF Done: -1261.21854386 Eh
Zero-point correction 0.241837 Eh
Thermal correction to Energy 0.255469 Eh
Thermal correction to Enthalpy 0.256414 Eh
Thermal correction to Gibbs Free Energy 0.200510 Eh
Sum of electronic and zero-point Energies -1260.976707 Eh
Sum of electronic and thermal Energies -1260.963074 Eh
Sum of electronic and thermal Enthalpies -1260.962130 Eh
Sum of electronic and thermal Free Energies -1261.018034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2866 1.8571 4.1329 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0056 -99.8478 -95.1718 -2.1081 2.6099 -4.7525

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