GENERAL INFO

Title: 000248532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N4O5S2
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: -2238.10539618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5138 -1.0137 -0.1516 1.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9756 -182.5149 -229.7678 9.2556 -29.3786 6.3511

JOB |

Energies

Energy Value Units
SCF Done: -2238.10541294 Eh
Zero-point correction 0.363548 Eh
Thermal correction to Energy 0.394408 Eh
Thermal correction to Enthalpy 0.395352 Eh
Thermal correction to Gibbs Free Energy 0.300397 Eh
Sum of electronic and zero-point Energies -2237.741865 Eh
Sum of electronic and thermal Energies -2237.711005 Eh
Sum of electronic and thermal Enthalpies -2237.710061 Eh
Sum of electronic and thermal Free Energies -2237.805016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7846 -0.8283 0.1124 1.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9034 -186.4349 -215.0219 1.2566 -42.6592 -18.5908

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