GENERAL INFO

Title: 000286828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O4S
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: -1046.80173398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2568 3.0833 -0.9509 3.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5908 -96.6322 -95.5210 -4.5945 -11.3819 -9.8749

JOB |

Energies

Energy Value Units
SCF Done: -1046.80168411 Eh
Zero-point correction 0.173779 Eh
Thermal correction to Energy 0.188068 Eh
Thermal correction to Enthalpy 0.189012 Eh
Thermal correction to Gibbs Free Energy 0.128695 Eh
Sum of electronic and zero-point Energies -1046.627905 Eh
Sum of electronic and thermal Energies -1046.613616 Eh
Sum of electronic and thermal Enthalpies -1046.612672 Eh
Sum of electronic and thermal Free Energies -1046.672989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9665 -2.8235 1.9147 3.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3646 -100.2027 -89.5409 12.0424 9.5951 -6.9087

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