GENERAL INFO

Title: 000219986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NS
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: -1068.14695630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6596 -2.3846 0.0003 2.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3016 -94.3323 -121.0822 -2.3556 0.0007 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1068.14696031 Eh
Zero-point correction 0.220844 Eh
Thermal correction to Energy 0.233378 Eh
Thermal correction to Enthalpy 0.234322 Eh
Thermal correction to Gibbs Free Energy 0.182382 Eh
Sum of electronic and zero-point Energies -1067.926116 Eh
Sum of electronic and thermal Energies -1067.913582 Eh
Sum of electronic and thermal Enthalpies -1067.912638 Eh
Sum of electronic and thermal Free Energies -1067.964578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6387 2.3903 -0.0003 2.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4141 -93.8272 -121.0824 2.2837 -0.0007 -0.0025

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