GENERAL INFO

Title: 000220447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O3S
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: -972.911098441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8735 4.0295 0.0298 4.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6909 -95.7239 -83.0997 -1.5186 -0.0136 -0.1344

JOB |

Energies

Energy Value Units
SCF Done: -972.911100925 Eh
Zero-point correction 0.192605 Eh
Thermal correction to Energy 0.206936 Eh
Thermal correction to Enthalpy 0.207881 Eh
Thermal correction to Gibbs Free Energy 0.147880 Eh
Sum of electronic and zero-point Energies -972.718496 Eh
Sum of electronic and thermal Energies -972.704165 Eh
Sum of electronic and thermal Enthalpies -972.703220 Eh
Sum of electronic and thermal Free Energies -972.763221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8400 -4.0449 -0.0306 4.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9231 -94.6866 -83.0997 2.8966 0.0252 -0.1295

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