GENERAL INFO

Title: 000282076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4S
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: -1202.68412604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2805 -1.2761 -2.9512 7.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9914 -123.6851 -113.1358 -21.3008 0.0308 -6.5661

JOB |

Energies

Energy Value Units
SCF Done: -1202.68400030 Eh
Zero-point correction 0.264720 Eh
Thermal correction to Energy 0.282344 Eh
Thermal correction to Enthalpy 0.283289 Eh
Thermal correction to Gibbs Free Energy 0.216424 Eh
Sum of electronic and zero-point Energies -1202.419280 Eh
Sum of electronic and thermal Energies -1202.401656 Eh
Sum of electronic and thermal Enthalpies -1202.400712 Eh
Sum of electronic and thermal Free Energies -1202.467577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3101 -2.1996 2.2650 7.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5976 -126.8862 -109.8572 20.2983 7.6385 0.4630

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