GENERAL INFO

Title: 000186941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1416.61905593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2845 -4.4156 -4.2814 6.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8939 -164.4605 -167.1048 7.0356 1.4367 -11.0837

JOB |

Energies

Energy Value Units
SCF Done: -1416.61901055 Eh
Zero-point correction 0.382436 Eh
Thermal correction to Energy 0.405811 Eh
Thermal correction to Enthalpy 0.406755 Eh
Thermal correction to Gibbs Free Energy 0.324719 Eh
Sum of electronic and zero-point Energies -1416.236575 Eh
Sum of electronic and thermal Energies -1416.213200 Eh
Sum of electronic and thermal Enthalpies -1416.212256 Eh
Sum of electronic and thermal Free Energies -1416.294291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3830 5.5430 2.6530 6.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7512 -169.9187 -159.7034 -6.5087 1.2213 -8.8271

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