GENERAL INFO

Title: 000233874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138423
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: -1070.53447705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0912 -0.4265 -0.0659 1.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5659 -105.9998 -119.7694 -1.3760 -0.0875 2.0567

JOB |

Energies

Energy Value Units
SCF Done: -1070.53444774 Eh
Zero-point correction 0.262361 Eh
Thermal correction to Energy 0.278328 Eh
Thermal correction to Enthalpy 0.279273 Eh
Thermal correction to Gibbs Free Energy 0.217509 Eh
Sum of electronic and zero-point Energies -1070.272087 Eh
Sum of electronic and thermal Energies -1070.256119 Eh
Sum of electronic and thermal Enthalpies -1070.255175 Eh
Sum of electronic and thermal Free Energies -1070.316939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0863 -0.4461 0.0010 1.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6518 -105.8654 -120.0701 1.3233 -0.0090 -0.0255

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