GENERAL INFO

Title: 000278593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176842
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: -1068.15600123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6181 -1.3426 0.0000 2.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4847 -102.2433 -117.9016 14.8410 -0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1068.15601042 Eh
Zero-point correction 0.219915 Eh
Thermal correction to Energy 0.233617 Eh
Thermal correction to Enthalpy 0.234561 Eh
Thermal correction to Gibbs Free Energy 0.179647 Eh
Sum of electronic and zero-point Energies -1067.936096 Eh
Sum of electronic and thermal Energies -1067.922393 Eh
Sum of electronic and thermal Enthalpies -1067.921449 Eh
Sum of electronic and thermal Free Energies -1067.976364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6419 1.2954 0.0000 2.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5182 -102.1755 -117.9018 -15.3339 0.0005 -0.0005

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