GENERAL INFO

Title: 000234938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NS
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: -838.587384449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7399 -0.1280 0.0001 0.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7741 -73.3999 -82.7231 -0.3071 -0.0107 0.0324

JOB |

Energies

Energy Value Units
SCF Done: -838.587382868 Eh
Zero-point correction 0.159966 Eh
Thermal correction to Energy 0.170609 Eh
Thermal correction to Enthalpy 0.171553 Eh
Thermal correction to Gibbs Free Energy 0.123261 Eh
Sum of electronic and zero-point Energies -838.427417 Eh
Sum of electronic and thermal Energies -838.416774 Eh
Sum of electronic and thermal Enthalpies -838.415830 Eh
Sum of electronic and thermal Free Energies -838.464122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 0.1332 0.0003 0.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9553 -73.4555 -82.7231 -0.3523 -0.0005 -0.0001

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