GENERAL INFO

Title: 000264064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NOS
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: -1221.78352390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8782 -1.9136 2.1552 3.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0532 -125.2355 -132.6224 8.1917 -7.5902 -0.4811

JOB |

Energies

Energy Value Units
SCF Done: -1221.78349586 Eh
Zero-point correction 0.277391 Eh
Thermal correction to Energy 0.295745 Eh
Thermal correction to Enthalpy 0.296690 Eh
Thermal correction to Gibbs Free Energy 0.227095 Eh
Sum of electronic and zero-point Energies -1221.506105 Eh
Sum of electronic and thermal Energies -1221.487750 Eh
Sum of electronic and thermal Enthalpies -1221.486806 Eh
Sum of electronic and thermal Free Energies -1221.556401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9612 2.3651 -1.6007 3.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6555 -124.7763 -131.6521 -9.8953 6.9111 0.4628

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