GENERAL INFO

Title: 000264450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162912
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: -1068.11091308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3444 -3.1617 -0.1563 3.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4135 -113.3039 -109.6957 9.7229 0.1574 0.7015

JOB |

Energies

Energy Value Units
SCF Done: -1068.11092589 Eh
Zero-point correction 0.217916 Eh
Thermal correction to Energy 0.232599 Eh
Thermal correction to Enthalpy 0.233543 Eh
Thermal correction to Gibbs Free Energy 0.174077 Eh
Sum of electronic and zero-point Energies -1067.893010 Eh
Sum of electronic and thermal Energies -1067.878327 Eh
Sum of electronic and thermal Enthalpies -1067.877382 Eh
Sum of electronic and thermal Free Energies -1067.936849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4617 -3.0931 -0.3518 3.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4742 -114.9653 -109.6350 9.0173 0.7034 0.2874

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