GENERAL INFO

Title: 000277498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19N3O3S
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: -1597.73586482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2624 -7.6038 2.1617 8.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1162 -178.4466 -171.8164 4.4897 8.7026 7.2373

JOB |

Energies

Energy Value Units
SCF Done: -1597.73584614 Eh
Zero-point correction 0.351831 Eh
Thermal correction to Energy 0.377923 Eh
Thermal correction to Enthalpy 0.378867 Eh
Thermal correction to Gibbs Free Energy 0.290397 Eh
Sum of electronic and zero-point Energies -1597.384015 Eh
Sum of electronic and thermal Energies -1597.357923 Eh
Sum of electronic and thermal Enthalpies -1597.356979 Eh
Sum of electronic and thermal Free Energies -1597.445449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0852 7.0417 -3.7476 8.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7813 -175.2514 -174.5127 -6.6131 -8.8456 8.6611

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