GENERAL INFO

Title: 000067469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1 S 1
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: -1068.14525624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6555 2.0642 -0.0020 2.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8038 -97.7537 -121.0306 -2.6910 0.0024 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -1068.14529477 Eh
Zero-point correction 0.220788 Eh
Thermal correction to Energy 0.233420 Eh
Thermal correction to Enthalpy 0.234364 Eh
Thermal correction to Gibbs Free Energy 0.181970 Eh
Sum of electronic and zero-point Energies -1067.924507 Eh
Sum of electronic and thermal Energies -1067.911875 Eh
Sum of electronic and thermal Enthalpies -1067.910931 Eh
Sum of electronic and thermal Free Energies -1067.963325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7159 -2.0439 0.0020 2.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7937 -97.0854 -121.0311 2.4121 -0.0024 0.0091

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