GENERAL INFO

Title: 000271222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NS
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: -1032.46182429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5448 1.1859 -0.0181 3.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3170 -106.2272 -109.8365 -1.6867 0.6915 -4.1382

JOB |

Energies

Energy Value Units
SCF Done: -1032.46183151 Eh
Zero-point correction 0.254811 Eh
Thermal correction to Energy 0.270406 Eh
Thermal correction to Enthalpy 0.271350 Eh
Thermal correction to Gibbs Free Energy 0.211823 Eh
Sum of electronic and zero-point Energies -1032.207020 Eh
Sum of electronic and thermal Energies -1032.191425 Eh
Sum of electronic and thermal Enthalpies -1032.190481 Eh
Sum of electronic and thermal Free Energies -1032.250008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5884 -1.0461 0.0266 3.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0200 -105.2136 -110.2098 1.9126 -0.1529 -3.8980

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