GENERAL INFO

Title: 000109546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 6 O 4 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: -1798.40103223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5548 -0.0856 -4.1934 13.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.3049 -200.8638 -178.1033 -8.5511 17.3066 8.3032

JOB |

Energies

Energy Value Units
SCF Done: -1798.40096593 Eh
Zero-point correction 0.356399 Eh
Thermal correction to Energy 0.383915 Eh
Thermal correction to Enthalpy 0.384859 Eh
Thermal correction to Gibbs Free Energy 0.293767 Eh
Sum of electronic and zero-point Energies -1798.044567 Eh
Sum of electronic and thermal Energies -1798.017051 Eh
Sum of electronic and thermal Enthalpies -1798.016107 Eh
Sum of electronic and thermal Free Energies -1798.107199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6496 -1.7649 3.4791 13.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3034 -198.7778 -182.4859 7.8740 22.2981 -13.7990

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