GENERAL INFO

Title: 000255849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6O3S
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: -893.365269854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7636 -3.5131 -0.2552 4.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5245 -73.1715 -71.0442 -10.3566 -0.0077 -0.2809

JOB |

Energies

Energy Value Units
SCF Done: -893.365269273 Eh
Zero-point correction 0.115308 Eh
Thermal correction to Energy 0.126220 Eh
Thermal correction to Enthalpy 0.127164 Eh
Thermal correction to Gibbs Free Energy 0.077696 Eh
Sum of electronic and zero-point Energies -893.249961 Eh
Sum of electronic and thermal Energies -893.239049 Eh
Sum of electronic and thermal Enthalpies -893.238105 Eh
Sum of electronic and thermal Free Energies -893.287573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7553 3.5288 0.0025 4.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0285 -74.5448 -71.0462 -11.1988 0.0084 -0.0017

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