GENERAL INFO

Title: 000227015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O3S
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: -1406.34174212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1506 4.2889 -5.3259 6.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9873 -154.5859 -145.5502 -12.5992 13.5189 5.9287

JOB |

Energies

Energy Value Units
SCF Done: -1406.34176325 Eh
Zero-point correction 0.301043 Eh
Thermal correction to Energy 0.323867 Eh
Thermal correction to Enthalpy 0.324811 Eh
Thermal correction to Gibbs Free Energy 0.244204 Eh
Sum of electronic and zero-point Energies -1406.040720 Eh
Sum of electronic and thermal Energies -1406.017896 Eh
Sum of electronic and thermal Enthalpies -1406.016952 Eh
Sum of electronic and thermal Free Energies -1406.097559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4365 4.0773 -5.4216 6.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7814 -155.0071 -145.9584 -7.7709 12.9000 6.6511

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