GENERAL INFO

Title: 000083310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1318.06452730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -3.1090 -7.1133 7.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4828 -118.1197 -152.3389 0.1666 -0.0978 6.5147

JOB |

Energies

Energy Value Units
SCF Done: -1318.06454253 Eh
Zero-point correction 0.300529 Eh
Thermal correction to Energy 0.323333 Eh
Thermal correction to Enthalpy 0.324277 Eh
Thermal correction to Gibbs Free Energy 0.246778 Eh
Sum of electronic and zero-point Energies -1317.764014 Eh
Sum of electronic and thermal Energies -1317.741210 Eh
Sum of electronic and thermal Enthalpies -1317.740265 Eh
Sum of electronic and thermal Free Energies -1317.817765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0252 -2.6397 -7.3004 7.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4816 -119.2237 -150.3899 0.1238 -0.0972 8.6981

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