GENERAL INFO

Title: 000262178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NS
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: -914.723101311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3697 2.5525 0.0000 2.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9000 -77.6886 -93.8207 -2.9181 0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -914.723106316 Eh
Zero-point correction 0.174351 Eh
Thermal correction to Energy 0.184990 Eh
Thermal correction to Enthalpy 0.185934 Eh
Thermal correction to Gibbs Free Energy 0.137722 Eh
Sum of electronic and zero-point Energies -914.548755 Eh
Sum of electronic and thermal Energies -914.538116 Eh
Sum of electronic and thermal Enthalpies -914.537172 Eh
Sum of electronic and thermal Free Energies -914.585384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4864 2.5328 0.0000 2.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8366 -77.2094 -93.8204 1.9327 0.0005 -0.0002

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