GENERAL INFO

Title: 000186497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 N 1 O 1 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: -1492.12223901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6976 0.8016 1.4804 1.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9329 -133.8631 -158.4912 -8.7260 8.9371 -10.7275

JOB |

Energies

Energy Value Units
SCF Done: -1492.12222997 Eh
Zero-point correction 0.396202 Eh
Thermal correction to Energy 0.420483 Eh
Thermal correction to Enthalpy 0.421427 Eh
Thermal correction to Gibbs Free Energy 0.340632 Eh
Sum of electronic and zero-point Energies -1491.726028 Eh
Sum of electronic and thermal Energies -1491.701747 Eh
Sum of electronic and thermal Enthalpies -1491.700803 Eh
Sum of electronic and thermal Free Energies -1491.781598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1540 1.1202 -1.4637 1.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6923 -131.8963 -161.6806 0.2931 9.2789 2.9613

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