GENERAL INFO

Title: 000275694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O8S2
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: -2315.96301414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0014 5.3806 5.2428 9.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.8233 -224.3508 -203.9516 -1.8153 -39.6361 0.5209

JOB |

Energies

Energy Value Units
SCF Done: -2315.96302332 Eh
Zero-point correction 0.355555 Eh
Thermal correction to Energy 0.387895 Eh
Thermal correction to Enthalpy 0.388839 Eh
Thermal correction to Gibbs Free Energy 0.284187 Eh
Sum of electronic and zero-point Energies -2315.607468 Eh
Sum of electronic and thermal Energies -2315.575128 Eh
Sum of electronic and thermal Enthalpies -2315.574184 Eh
Sum of electronic and thermal Free Energies -2315.678836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7996 7.1781 -2.6237 9.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.7253 -221.3222 -199.6952 21.2369 -24.9309 -12.4009

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