GENERAL INFO

Title: 000241010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NS
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: -1070.50811423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6618 -0.6679 0.1552 1.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8625 -108.4815 -110.3676 2.6678 -3.2785 -0.5989

JOB |

Energies

Energy Value Units
SCF Done: -1070.50815587 Eh
Zero-point correction 0.263937 Eh
Thermal correction to Energy 0.279295 Eh
Thermal correction to Enthalpy 0.280239 Eh
Thermal correction to Gibbs Free Energy 0.218813 Eh
Sum of electronic and zero-point Energies -1070.244218 Eh
Sum of electronic and thermal Energies -1070.228861 Eh
Sum of electronic and thermal Enthalpies -1070.227917 Eh
Sum of electronic and thermal Free Energies -1070.289343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6560 0.6986 -0.0244 1.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8823 -108.2814 -110.6078 -3.2139 2.6161 -0.2714

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