GENERAL INFO

Title: 000174915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 5 S 1
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: -1842.53996984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9855 3.5801 -1.0566 9.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4183 -181.4382 -197.7574 10.8056 -8.2606 6.5462

JOB |

Energies

Energy Value Units
SCF Done: -1842.53994841 Eh
Zero-point correction 0.400589 Eh
Thermal correction to Energy 0.432382 Eh
Thermal correction to Enthalpy 0.433326 Eh
Thermal correction to Gibbs Free Energy 0.332342 Eh
Sum of electronic and zero-point Energies -1842.139359 Eh
Sum of electronic and thermal Energies -1842.107567 Eh
Sum of electronic and thermal Enthalpies -1842.106623 Eh
Sum of electronic and thermal Free Energies -1842.207606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9794 3.5421 1.2245 9.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5332 -181.3423 -197.7008 -9.5393 -5.9760 -6.7852

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