GENERAL INFO

Title: 000223316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NS
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: -1031.23113061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5825 3.1242 1.7396 3.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8154 -112.8859 -112.2366 0.8938 1.9900 0.6077

JOB |

Energies

Energy Value Units
SCF Done: -1031.23111505 Eh
Zero-point correction 0.230448 Eh
Thermal correction to Energy 0.245314 Eh
Thermal correction to Enthalpy 0.246258 Eh
Thermal correction to Gibbs Free Energy 0.187554 Eh
Sum of electronic and zero-point Energies -1031.000667 Eh
Sum of electronic and thermal Energies -1030.985801 Eh
Sum of electronic and thermal Enthalpies -1030.984857 Eh
Sum of electronic and thermal Free Energies -1031.043561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8121 -3.5274 0.1510 3.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0627 -112.4270 -113.0254 1.6510 -0.8146 1.0365

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