GENERAL INFO

Title: 000130858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 3 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: -1527.59628185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4048 -0.0034 -0.0002 0.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5403 -35.3733 -182.8194 0.0292 0.0338 -10.2692

JOB |

Energies

Energy Value Units
SCF Done: -1527.59629920 Eh
Zero-point correction 0.427419 Eh
Thermal correction to Energy 0.454246 Eh
Thermal correction to Enthalpy 0.455190 Eh
Thermal correction to Gibbs Free Energy 0.368671 Eh
Sum of electronic and zero-point Energies -1527.168880 Eh
Sum of electronic and thermal Energies -1527.142053 Eh
Sum of electronic and thermal Enthalpies -1527.141109 Eh
Sum of electronic and thermal Free Energies -1527.227628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5285 0.0036 0.0000 0.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5126 -34.8559 -183.3376 0.0322 -0.0167 5.3698

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