GENERAL INFO

Title: 000164225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 4 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: -1243.29233026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1705 4.5732 0.9957 4.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2756 -99.7952 -128.1683 -0.8478 9.5992 2.0562

JOB |

Energies

Energy Value Units
SCF Done: -1243.29233936 Eh
Zero-point correction 0.311808 Eh
Thermal correction to Energy 0.335003 Eh
Thermal correction to Enthalpy 0.335947 Eh
Thermal correction to Gibbs Free Energy 0.256904 Eh
Sum of electronic and zero-point Energies -1242.980531 Eh
Sum of electronic and thermal Energies -1242.957336 Eh
Sum of electronic and thermal Enthalpies -1242.956392 Eh
Sum of electronic and thermal Free Energies -1243.035436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2256 4.6055 0.8195 4.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3776 -98.0261 -129.0316 1.7936 9.4510 0.4615

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