GENERAL INFO

Title: 000102319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 21 N 3 O 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2037.14855678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5489 3.3015 0.1746 4.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1120 -185.3978 -202.8439 -18.3886 -1.1108 0.4440

JOB |

Energies

Energy Value Units
SCF Done: -2037.14854900 Eh
Zero-point correction 0.402231 Eh
Thermal correction to Energy 0.430407 Eh
Thermal correction to Enthalpy 0.431352 Eh
Thermal correction to Gibbs Free Energy 0.339516 Eh
Sum of electronic and zero-point Energies -2036.746318 Eh
Sum of electronic and thermal Energies -2036.718142 Eh
Sum of electronic and thermal Enthalpies -2036.717197 Eh
Sum of electronic and thermal Free Energies -2036.809033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6284 3.2343 0.2413 4.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0512 -184.8018 -202.8343 -20.3298 -0.5640 0.5764

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