GENERAL INFO

Title: 000193450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 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: -1165.06161755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1164 -0.3166 -0.0272 5.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7488 -116.7088 -133.0184 -0.9894 -0.2204 1.9779

JOB |

Energies

Energy Value Units
SCF Done: -1165.06159759 Eh
Zero-point correction 0.307250 Eh
Thermal correction to Energy 0.325754 Eh
Thermal correction to Enthalpy 0.326699 Eh
Thermal correction to Gibbs Free Energy 0.259289 Eh
Sum of electronic and zero-point Energies -1164.754348 Eh
Sum of electronic and thermal Energies -1164.735843 Eh
Sum of electronic and thermal Enthalpies -1164.734899 Eh
Sum of electronic and thermal Free Energies -1164.802308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1102 -0.4051 -0.0700 5.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5789 -117.1337 -132.7243 -1.1401 -0.1975 2.9242

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