GENERAL INFO

Title: 000186850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 21 N 1 O 3 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: -1680.19078957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4452 0.1705 1.6506 2.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6167 -165.6201 -184.2013 -6.3597 1.3487 -6.7615

JOB |

Energies

Energy Value Units
SCF Done: -1680.19073483 Eh
Zero-point correction 0.402721 Eh
Thermal correction to Energy 0.429305 Eh
Thermal correction to Enthalpy 0.430249 Eh
Thermal correction to Gibbs Free Energy 0.342159 Eh
Sum of electronic and zero-point Energies -1679.788014 Eh
Sum of electronic and thermal Energies -1679.761430 Eh
Sum of electronic and thermal Enthalpies -1679.760486 Eh
Sum of electronic and thermal Free Energies -1679.848576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4632 -0.5413 1.5389 2.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0572 -162.3561 -186.2402 -2.4863 0.6949 -1.4483

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