GENERAL INFO

Title: 000234471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138161
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: -838.574618839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0820 -0.6922 0.1544 0.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9416 -76.6964 -79.0482 0.4269 1.3760 -0.6374

JOB |

Energies

Energy Value Units
SCF Done: -838.574638390 Eh
Zero-point correction 0.160109 Eh
Thermal correction to Energy 0.170624 Eh
Thermal correction to Enthalpy 0.171568 Eh
Thermal correction to Gibbs Free Energy 0.122699 Eh
Sum of electronic and zero-point Energies -838.414529 Eh
Sum of electronic and thermal Energies -838.404015 Eh
Sum of electronic and thermal Enthalpies -838.403071 Eh
Sum of electronic and thermal Free Energies -838.451939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0483 -0.7119 -0.0093 0.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9552 -76.6945 -79.1994 -0.5938 1.4815 -0.0920

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