GENERAL INFO

Title: 000271148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N10O2S
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: -1983.36837698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2117 0.7465 4.6280 7.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1954 -211.9331 -215.9674 21.1436 25.2006 -18.4865

JOB |

Energies

Energy Value Units
SCF Done: -1983.36832922 Eh
Zero-point correction 0.428936 Eh
Thermal correction to Energy 0.461497 Eh
Thermal correction to Enthalpy 0.462442 Eh
Thermal correction to Gibbs Free Energy 0.359496 Eh
Sum of electronic and zero-point Energies -1982.939394 Eh
Sum of electronic and thermal Energies -1982.906832 Eh
Sum of electronic and thermal Enthalpies -1982.905888 Eh
Sum of electronic and thermal Free Energies -1983.008833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2031 -0.3586 -4.6836 7.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5810 -202.7817 -225.9017 -9.0398 26.8617 15.7522

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