GENERAL INFO

Title: 000181420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1281.20876542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6675 -0.8702 4.9091 5.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4930 -115.9136 -143.6539 -6.3189 1.4818 -0.3779

JOB |

Energies

Energy Value Units
SCF Done: -1281.20876949 Eh
Zero-point correction 0.320923 Eh
Thermal correction to Energy 0.342353 Eh
Thermal correction to Enthalpy 0.343298 Eh
Thermal correction to Gibbs Free Energy 0.268940 Eh
Sum of electronic and zero-point Energies -1280.887847 Eh
Sum of electronic and thermal Energies -1280.866416 Eh
Sum of electronic and thermal Enthalpies -1280.865472 Eh
Sum of electronic and thermal Free Energies -1280.939829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7412 -1.5704 -4.7210 5.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9846 -117.5844 -142.7654 4.6270 1.6710 -3.5212

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