GENERAL INFO

Title: 000149564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1653.14835862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2556 4.9005 -6.8955 8.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8961 -167.5591 -167.2649 13.2888 -30.6973 -6.6533

JOB |

Energies

Energy Value Units
SCF Done: -1653.14827200 Eh
Zero-point correction 0.370297 Eh
Thermal correction to Energy 0.397699 Eh
Thermal correction to Enthalpy 0.398643 Eh
Thermal correction to Gibbs Free Energy 0.311113 Eh
Sum of electronic and zero-point Energies -1652.777975 Eh
Sum of electronic and thermal Energies -1652.750573 Eh
Sum of electronic and thermal Enthalpies -1652.749629 Eh
Sum of electronic and thermal Free Energies -1652.837159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1448 6.9167 -3.9256 8.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4347 -145.5113 -179.7141 13.3340 -19.1999 -6.8330

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