GENERAL INFO

Title: 000274955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NOS
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: -1145.70452880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7711 -1.5425 -0.1338 2.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2322 -109.0948 -124.2979 -26.4128 -2.4702 1.6272

JOB |

Energies

Energy Value Units
SCF Done: -1145.70453281 Eh
Zero-point correction 0.266192 Eh
Thermal correction to Energy 0.282940 Eh
Thermal correction to Enthalpy 0.283884 Eh
Thermal correction to Gibbs Free Energy 0.220604 Eh
Sum of electronic and zero-point Energies -1145.438341 Eh
Sum of electronic and thermal Energies -1145.421593 Eh
Sum of electronic and thermal Enthalpies -1145.420649 Eh
Sum of electronic and thermal Free Energies -1145.483929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7854 1.5315 0.0240 2.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5807 -109.3458 -124.4715 -26.9727 0.1074 0.0198

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