GENERAL INFO

Title: 000272328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N3O2S
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: -1445.36050767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5546 0.9566 3.5228 3.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0512 -135.1721 -159.3742 -3.3307 -21.8002 6.1863

JOB |

Energies

Energy Value Units
SCF Done: -1445.36049020 Eh
Zero-point correction 0.315552 Eh
Thermal correction to Energy 0.339000 Eh
Thermal correction to Enthalpy 0.339944 Eh
Thermal correction to Gibbs Free Energy 0.257028 Eh
Sum of electronic and zero-point Energies -1445.044938 Eh
Sum of electronic and thermal Energies -1445.021490 Eh
Sum of electronic and thermal Enthalpies -1445.020546 Eh
Sum of electronic and thermal Free Energies -1445.103463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5167 0.5518 -3.0174 3.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4510 -135.0591 -166.1243 -9.5393 9.0107 6.1468

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