GENERAL INFO

Title: 000026914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 2 O 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: -2022.92403455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0871 -1.5377 0.0983 1.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.6292 -124.0747 -203.5994 1.9957 -1.0208 -6.3722

JOB |

Energies

Energy Value Units
SCF Done: -2022.92403440 Eh
Zero-point correction 0.461943 Eh
Thermal correction to Energy 0.493024 Eh
Thermal correction to Enthalpy 0.493969 Eh
Thermal correction to Gibbs Free Energy 0.397095 Eh
Sum of electronic and zero-point Energies -2022.462091 Eh
Sum of electronic and thermal Energies -2022.431010 Eh
Sum of electronic and thermal Enthalpies -2022.430066 Eh
Sum of electronic and thermal Free Energies -2022.526940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.9223 0.0124 1.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.5875 -123.5578 -203.8845 -0.0203 -0.1548 4.2439

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