GENERAL INFO

Title: 000280443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NOS
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: -1144.48454988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9164 2.2001 -0.0998 3.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0685 -100.3915 -122.5721 18.1318 0.7157 2.8365

JOB |

Energies

Energy Value Units
SCF Done: -1144.48447963 Eh
Zero-point correction 0.243084 Eh
Thermal correction to Energy 0.258994 Eh
Thermal correction to Enthalpy 0.259938 Eh
Thermal correction to Gibbs Free Energy 0.197835 Eh
Sum of electronic and zero-point Energies -1144.241396 Eh
Sum of electronic and thermal Energies -1144.225486 Eh
Sum of electronic and thermal Enthalpies -1144.224541 Eh
Sum of electronic and thermal Free Energies -1144.286644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7133 -2.4493 0.0049 3.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1586 -102.8534 -122.7220 -17.9825 0.1360 0.0286

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