GENERAL INFO

Title: 000127576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 2 S 1
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: -1053.75309693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8288 -0.8101 -0.9115 1.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9323 -97.1444 -107.7427 -5.1019 -0.9818 1.6747

JOB |

Energies

Energy Value Units
SCF Done: -1053.75309387 Eh
Zero-point correction 0.278509 Eh
Thermal correction to Energy 0.296747 Eh
Thermal correction to Enthalpy 0.297691 Eh
Thermal correction to Gibbs Free Energy 0.232196 Eh
Sum of electronic and zero-point Energies -1053.474584 Eh
Sum of electronic and thermal Energies -1053.456347 Eh
Sum of electronic and thermal Enthalpies -1053.455403 Eh
Sum of electronic and thermal Free Energies -1053.520898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7957 -0.6906 1.0318 1.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2589 -97.6464 -107.1463 5.3369 -1.0524 -2.5120

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