GENERAL INFO

Title: 000227006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O2S
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: -1293.12430986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5128 -5.4779 -0.2834 7.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7277 -90.9883 -128.8368 -24.9747 1.5399 -7.1733

JOB |

Energies

Energy Value Units
SCF Done: -1293.12426495 Eh
Zero-point correction 0.292598 Eh
Thermal correction to Energy 0.314015 Eh
Thermal correction to Enthalpy 0.314959 Eh
Thermal correction to Gibbs Free Energy 0.238218 Eh
Sum of electronic and zero-point Energies -1292.831667 Eh
Sum of electronic and thermal Energies -1292.810250 Eh
Sum of electronic and thermal Enthalpies -1292.809305 Eh
Sum of electronic and thermal Free Energies -1292.886047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9384 6.7334 -1.1653 7.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6542 -116.3728 -130.3544 -37.3267 2.4301 1.6156

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