GENERAL INFO

Title: 000060517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45527
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: -1243.11502530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1363 5.7178 0.4714 6.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7004 -129.6207 -119.6454 -0.4691 -2.1052 -1.8258

JOB |

Energies

Energy Value Units
SCF Done: -1243.11501592 Eh
Zero-point correction 0.315190 Eh
Thermal correction to Energy 0.335722 Eh
Thermal correction to Enthalpy 0.336666 Eh
Thermal correction to Gibbs Free Energy 0.262841 Eh
Sum of electronic and zero-point Energies -1242.799826 Eh
Sum of electronic and thermal Energies -1242.779294 Eh
Sum of electronic and thermal Enthalpies -1242.778350 Eh
Sum of electronic and thermal Free Energies -1242.852174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0562 -5.5449 -1.6357 6.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2492 -127.1076 -120.8867 -1.4181 2.3682 -3.7326

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