GENERAL INFO

Title: 000051080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 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: -838.572385718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9535 -2.1503 1.5033 3.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3623 -63.6922 -81.4635 5.6968 -0.0178 -1.4179

JOB |

Energies

Energy Value Units
SCF Done: -838.572380351 Eh
Zero-point correction 0.160454 Eh
Thermal correction to Energy 0.171200 Eh
Thermal correction to Enthalpy 0.172145 Eh
Thermal correction to Gibbs Free Energy 0.122484 Eh
Sum of electronic and zero-point Energies -838.411927 Eh
Sum of electronic and thermal Energies -838.401180 Eh
Sum of electronic and thermal Enthalpies -838.400236 Eh
Sum of electronic and thermal Free Energies -838.449896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1239 1.9206 1.5812 3.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5301 -64.9379 -81.0476 6.6048 0.7706 2.4814

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