GENERAL INFO

Title: 000106862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1202.80184181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3375 -0.4080 -0.7606 1.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5507 -119.8111 -118.1942 -4.7503 -1.2091 -14.3644

JOB |

Energies

Energy Value Units
SCF Done: -1202.80167243 Eh
Zero-point correction 0.262233 Eh
Thermal correction to Energy 0.280505 Eh
Thermal correction to Enthalpy 0.281450 Eh
Thermal correction to Gibbs Free Energy 0.215547 Eh
Sum of electronic and zero-point Energies -1202.539439 Eh
Sum of electronic and thermal Energies -1202.521167 Eh
Sum of electronic and thermal Enthalpies -1202.520223 Eh
Sum of electronic and thermal Free Energies -1202.586126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2565 -0.7089 -0.6736 1.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3146 -116.6823 -118.0862 -10.3862 -2.3784 -14.4218

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