GENERAL INFO

Title: 000216886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O2S
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: -1255.21576106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3320 0.6590 1.6244 4.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6997 -126.7913 -136.6508 -2.0972 2.1811 -3.7740

JOB |

Energies

Energy Value Units
SCF Done: -1255.21572886 Eh
Zero-point correction 0.292475 Eh
Thermal correction to Energy 0.310789 Eh
Thermal correction to Enthalpy 0.311733 Eh
Thermal correction to Gibbs Free Energy 0.242643 Eh
Sum of electronic and zero-point Energies -1254.923254 Eh
Sum of electronic and thermal Energies -1254.904940 Eh
Sum of electronic and thermal Enthalpies -1254.903996 Eh
Sum of electronic and thermal Free Energies -1254.973086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5451 1.0541 0.2825 4.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2917 -135.3981 -126.0281 7.5287 2.8550 -1.6861

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