GENERAL INFO

Title: 000122962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 3 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: -1596.67886056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2878 1.6567 4.8788 8.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1765 -128.8459 -178.1972 -17.5052 4.3604 13.1665

JOB |

Energies

Energy Value Units
SCF Done: -1596.67878773 Eh
Zero-point correction 0.333028 Eh
Thermal correction to Energy 0.356745 Eh
Thermal correction to Enthalpy 0.357690 Eh
Thermal correction to Gibbs Free Energy 0.277225 Eh
Sum of electronic and zero-point Energies -1596.345759 Eh
Sum of electronic and thermal Energies -1596.322042 Eh
Sum of electronic and thermal Enthalpies -1596.321098 Eh
Sum of electronic and thermal Free Energies -1596.401563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5911 -2.0254 -4.2349 8.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8947 -152.1633 -183.4238 20.2480 8.6807 -4.9750

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