GENERAL INFO

Title: 000286830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O4S
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: -1125.31896672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1022 -3.4270 -1.3501 3.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1175 -112.4702 -106.8812 -1.2341 -0.2102 -3.8724

JOB |

Energies

Energy Value Units
SCF Done: -1125.31892067 Eh
Zero-point correction 0.227984 Eh
Thermal correction to Energy 0.244848 Eh
Thermal correction to Enthalpy 0.245792 Eh
Thermal correction to Gibbs Free Energy 0.181978 Eh
Sum of electronic and zero-point Energies -1125.090936 Eh
Sum of electronic and thermal Energies -1125.074072 Eh
Sum of electronic and thermal Enthalpies -1125.073128 Eh
Sum of electronic and thermal Free Energies -1125.136943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0311 -3.3653 -1.5496 3.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2823 -112.5433 -105.9681 -0.5404 1.9569 -2.9558

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