GENERAL INFO

Title: 000148672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 2 S 2
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: -1871.43533597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0355 2.4474 0.0761 2.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7745 -165.3357 -173.7176 -0.6907 -1.8937 -10.0039

JOB |

Energies

Energy Value Units
SCF Done: -1871.43526277 Eh
Zero-point correction 0.432269 Eh
Thermal correction to Energy 0.460021 Eh
Thermal correction to Enthalpy 0.460965 Eh
Thermal correction to Gibbs Free Energy 0.370129 Eh
Sum of electronic and zero-point Energies -1871.002994 Eh
Sum of electronic and thermal Energies -1870.975242 Eh
Sum of electronic and thermal Enthalpies -1870.974297 Eh
Sum of electronic and thermal Free Energies -1871.065134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0179 2.8138 0.6653 2.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7546 -159.2692 -179.3146 -0.0770 -0.2448 -4.9338

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