GENERAL INFO

Title: 000112710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1511.56532635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7596 1.7866 1.2687 3.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0382 -146.4485 -170.6514 1.8887 5.9605 18.9891

JOB |

Energies

Energy Value Units
SCF Done: -1511.56532355 Eh
Zero-point correction 0.440711 Eh
Thermal correction to Energy 0.466313 Eh
Thermal correction to Enthalpy 0.467257 Eh
Thermal correction to Gibbs Free Energy 0.384405 Eh
Sum of electronic and zero-point Energies -1511.124613 Eh
Sum of electronic and thermal Energies -1511.099010 Eh
Sum of electronic and thermal Enthalpies -1511.098066 Eh
Sum of electronic and thermal Free Energies -1511.180919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1584 2.4565 -0.3022 4.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3122 -136.2882 -180.7645 -0.3347 1.0889 -4.4450

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