GENERAL INFO

Title: 000259511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NS
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: -1033.65255959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7897 0.2666 0.3553 2.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5855 -98.6724 -108.3115 -0.8206 -7.0845 -3.5047

JOB |

Energies

Energy Value Units
SCF Done: -1033.65256513 Eh
Zero-point correction 0.278401 Eh
Thermal correction to Energy 0.295444 Eh
Thermal correction to Enthalpy 0.296388 Eh
Thermal correction to Gibbs Free Energy 0.229431 Eh
Sum of electronic and zero-point Energies -1033.374164 Eh
Sum of electronic and thermal Energies -1033.357121 Eh
Sum of electronic and thermal Enthalpies -1033.356177 Eh
Sum of electronic and thermal Free Energies -1033.423135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7849 -0.3069 0.3622 2.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7421 -99.0258 -108.0824 -0.9222 6.8644 4.0011

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