GENERAL INFO

Title: 000248484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150537
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: -972.927834386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8844 -0.0489 -1.3701 6.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6688 -81.9846 -89.0845 -0.0198 -8.6673 -0.1291

JOB |

Energies

Energy Value Units
SCF Done: -972.927828284 Eh
Zero-point correction 0.190115 Eh
Thermal correction to Energy 0.205222 Eh
Thermal correction to Enthalpy 0.206166 Eh
Thermal correction to Gibbs Free Energy 0.146858 Eh
Sum of electronic and zero-point Energies -972.737713 Eh
Sum of electronic and thermal Energies -972.722606 Eh
Sum of electronic and thermal Enthalpies -972.721662 Eh
Sum of electronic and thermal Free Energies -972.780971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8509 -0.0178 1.5069 6.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9583 -81.9874 -89.5851 -0.1098 8.4112 -0.0443

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