GENERAL INFO

Title: 000269589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O3S
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: -1329.05366007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1384 -2.9876 4.7335 5.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1564 -130.6106 -139.6252 -9.9056 -7.6881 9.5799

JOB |

Energies

Energy Value Units
SCF Done: -1329.05363533 Eh
Zero-point correction 0.269831 Eh
Thermal correction to Energy 0.290862 Eh
Thermal correction to Enthalpy 0.291806 Eh
Thermal correction to Gibbs Free Energy 0.213348 Eh
Sum of electronic and zero-point Energies -1328.783804 Eh
Sum of electronic and thermal Energies -1328.762773 Eh
Sum of electronic and thermal Enthalpies -1328.761829 Eh
Sum of electronic and thermal Free Energies -1328.840287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2869 3.4234 -4.5636 5.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7956 -134.9863 -136.2203 5.7262 12.3831 8.9674

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