GENERAL INFO

Title: 000152572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 4 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: -1651.96749422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8256 9.0888 -7.6599 12.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7125 -175.3192 -180.3935 -5.7159 21.8898 13.0914

JOB |

Energies

Energy Value Units
SCF Done: -1651.96748305 Eh
Zero-point correction 0.350273 Eh
Thermal correction to Energy 0.376351 Eh
Thermal correction to Enthalpy 0.377295 Eh
Thermal correction to Gibbs Free Energy 0.291584 Eh
Sum of electronic and zero-point Energies -1651.617210 Eh
Sum of electronic and thermal Energies -1651.591132 Eh
Sum of electronic and thermal Enthalpies -1651.590188 Eh
Sum of electronic and thermal Free Energies -1651.675899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4771 11.1321 4.5251 12.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3000 -176.6997 -174.5698 1.2425 21.0290 -8.1930

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