GENERAL INFO

Title: 000054194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 3 O 7 S 2
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: -2334.25357194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5053 -4.9766 -0.0911 13.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0299 -215.5776 -214.0650 17.2501 -12.7933 10.0257

JOB |

Energies

Energy Value Units
SCF Done: -2334.25352959 Eh
Zero-point correction 0.372729 Eh
Thermal correction to Energy 0.406470 Eh
Thermal correction to Enthalpy 0.407414 Eh
Thermal correction to Gibbs Free Energy 0.303254 Eh
Sum of electronic and zero-point Energies -2333.880800 Eh
Sum of electronic and thermal Energies -2333.847059 Eh
Sum of electronic and thermal Enthalpies -2333.846115 Eh
Sum of electronic and thermal Free Energies -2333.950276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1544 -5.7816 0.1270 13.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4068 -211.7716 -215.9509 20.8727 -14.0381 9.4096

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