GENERAL INFO

Title: 000059171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 O 2 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: -1413.46868309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4729 2.1164 1.4600 5.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6075 -144.6789 -141.2242 -5.5808 -15.2229 -2.4540

JOB |

Energies

Energy Value Units
SCF Done: -1413.46861712 Eh
Zero-point correction 0.343801 Eh
Thermal correction to Energy 0.365582 Eh
Thermal correction to Enthalpy 0.366526 Eh
Thermal correction to Gibbs Free Energy 0.288284 Eh
Sum of electronic and zero-point Energies -1413.124816 Eh
Sum of electronic and thermal Energies -1413.103035 Eh
Sum of electronic and thermal Enthalpies -1413.102091 Eh
Sum of electronic and thermal Free Energies -1413.180333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7611 -1.2175 1.5700 5.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2783 -143.5314 -140.3680 1.6183 13.9477 0.7892

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