GENERAL INFO

Title: 000006630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 3 S 1
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: -894.402280806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3037 0.0130 2.8229 4.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3207 -70.4309 -79.4272 0.0001 7.0797 -0.0557

JOB |

Energies

Energy Value Units
SCF Done: -894.402284671 Eh
Zero-point correction 0.136324 Eh
Thermal correction to Energy 0.147946 Eh
Thermal correction to Enthalpy 0.148891 Eh
Thermal correction to Gibbs Free Energy 0.096917 Eh
Sum of electronic and zero-point Energies -894.265960 Eh
Sum of electronic and thermal Energies -894.254338 Eh
Sum of electronic and thermal Enthalpies -894.253394 Eh
Sum of electronic and thermal Free Energies -894.305367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3652 -0.0076 2.7492 4.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6781 -70.4308 -78.7728 -0.0225 6.5554 0.0040

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