GENERAL INFO

Title: 000118387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1416.97538242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7154 0.0001 -0.0005 7.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4758 -105.3291 -153.3713 -0.0204 -0.0131 0.0302

JOB |

Energies

Energy Value Units
SCF Done: -1416.97538241 Eh
Zero-point correction 0.393339 Eh
Thermal correction to Energy 0.415015 Eh
Thermal correction to Enthalpy 0.415959 Eh
Thermal correction to Gibbs Free Energy 0.341846 Eh
Sum of electronic and zero-point Energies -1416.582044 Eh
Sum of electronic and thermal Energies -1416.560368 Eh
Sum of electronic and thermal Enthalpies -1416.559423 Eh
Sum of electronic and thermal Free Energies -1416.633536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6826 -0.0032 0.0003 7.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5810 -105.3291 -153.3713 -0.0047 -0.0135 -0.0302

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