GENERAL INFO

Title: 000242033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O4S
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: -1203.88987915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9607 5.2920 1.5115 5.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4422 -133.9163 -113.3433 2.5052 -4.4287 1.4646

JOB |

Energies

Energy Value Units
SCF Done: -1203.88989476 Eh
Zero-point correction 0.287020 Eh
Thermal correction to Energy 0.305760 Eh
Thermal correction to Enthalpy 0.306704 Eh
Thermal correction to Gibbs Free Energy 0.239899 Eh
Sum of electronic and zero-point Energies -1203.602875 Eh
Sum of electronic and thermal Energies -1203.584134 Eh
Sum of electronic and thermal Enthalpies -1203.583190 Eh
Sum of electronic and thermal Free Energies -1203.649996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5824 -5.5094 -1.1295 5.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9059 -130.8503 -113.4523 -5.2788 4.8964 2.6975

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