GENERAL INFO

Title: 000236598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136279
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: -1125.53638469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3554 0.7079 -2.6836 2.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7331 -95.8382 -106.4353 -4.8240 4.5448 0.1730

JOB |

Energies

Energy Value Units
SCF Done: -1125.53636948 Eh
Zero-point correction 0.231309 Eh
Thermal correction to Energy 0.247814 Eh
Thermal correction to Enthalpy 0.248758 Eh
Thermal correction to Gibbs Free Energy 0.184086 Eh
Sum of electronic and zero-point Energies -1125.305061 Eh
Sum of electronic and thermal Energies -1125.288556 Eh
Sum of electronic and thermal Enthalpies -1125.287611 Eh
Sum of electronic and thermal Free Energies -1125.352283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2839 0.0162 -2.7843 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3012 -87.4021 -107.3127 6.5728 -0.9999 -2.3374

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