GENERAL INFO

Title: 000139896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 O 2 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: -970.484946857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2314 -2.6228 -0.0081 4.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3688 -80.0150 -91.0231 8.2505 0.0341 -0.0255

JOB |

Energies

Energy Value Units
SCF Done: -970.484940418 Eh
Zero-point correction 0.138060 Eh
Thermal correction to Energy 0.148322 Eh
Thermal correction to Enthalpy 0.149266 Eh
Thermal correction to Gibbs Free Energy 0.101896 Eh
Sum of electronic and zero-point Energies -970.346880 Eh
Sum of electronic and thermal Energies -970.336619 Eh
Sum of electronic and thermal Enthalpies -970.335675 Eh
Sum of electronic and thermal Free Energies -970.383045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1196 2.7953 0.0081 4.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3189 -80.9996 -91.0230 -8.0632 -0.0302 -0.0270

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