GENERAL INFO

Title: 000285448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NOS3
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: -1979.64578357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3732 -0.8275 1.3346 1.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9008 -152.0349 -149.6839 11.1243 -1.4392 1.4166

JOB |

Energies

Energy Value Units
SCF Done: -1979.64578311 Eh
Zero-point correction 0.272550 Eh
Thermal correction to Energy 0.294467 Eh
Thermal correction to Enthalpy 0.295411 Eh
Thermal correction to Gibbs Free Energy 0.218616 Eh
Sum of electronic and zero-point Energies -1979.373233 Eh
Sum of electronic and thermal Energies -1979.351316 Eh
Sum of electronic and thermal Enthalpies -1979.350372 Eh
Sum of electronic and thermal Free Energies -1979.427167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6024 0.5665 1.3866 1.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5574 -145.6627 -149.7981 16.5835 5.1710 0.9330

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