GENERAL INFO

Title: 000270997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21N7O5S
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: -2044.09197706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5012 5.6167 1.2457 5.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0910 -229.1956 -209.1618 -30.2115 12.5436 13.1580

JOB |

Energies

Energy Value Units
SCF Done: -2044.09203153 Eh
Zero-point correction 0.413281 Eh
Thermal correction to Energy 0.446767 Eh
Thermal correction to Enthalpy 0.447711 Eh
Thermal correction to Gibbs Free Energy 0.340640 Eh
Sum of electronic and zero-point Energies -2043.678751 Eh
Sum of electronic and thermal Energies -2043.645265 Eh
Sum of electronic and thermal Enthalpies -2043.644321 Eh
Sum of electronic and thermal Free Energies -2043.751392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6248 5.4781 -1.7188 5.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1824 -214.7155 -212.5475 -20.1174 34.9937 11.3784

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