GENERAL INFO

Title: 000253745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O3S
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: -970.680456411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3529 1.2736 -1.0278 3.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5846 -77.6965 -87.7814 4.2603 -12.1428 1.3689

JOB |

Energies

Energy Value Units
SCF Done: -970.680443457 Eh
Zero-point correction 0.150192 Eh
Thermal correction to Energy 0.162509 Eh
Thermal correction to Enthalpy 0.163453 Eh
Thermal correction to Gibbs Free Energy 0.109054 Eh
Sum of electronic and zero-point Energies -970.530252 Eh
Sum of electronic and thermal Energies -970.517934 Eh
Sum of electronic and thermal Enthalpies -970.516990 Eh
Sum of electronic and thermal Free Energies -970.571390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6322 0.2867 -0.8033 3.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0936 -74.9192 -86.5631 4.0237 -12.1588 -2.0333

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