GENERAL INFO

Title: 000273618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O2S
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: -1256.47113709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2115 3.0151 -0.7653 5.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5668 -121.7407 -128.7324 5.2717 -3.7136 -2.6804

JOB |

Energies

Energy Value Units
SCF Done: -1256.47112760 Eh
Zero-point correction 0.313467 Eh
Thermal correction to Energy 0.334226 Eh
Thermal correction to Enthalpy 0.335170 Eh
Thermal correction to Gibbs Free Energy 0.261254 Eh
Sum of electronic and zero-point Energies -1256.157661 Eh
Sum of electronic and thermal Energies -1256.136902 Eh
Sum of electronic and thermal Enthalpies -1256.135958 Eh
Sum of electronic and thermal Free Energies -1256.209874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3204 -2.9117 0.5241 5.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9829 -121.2286 -129.5048 7.8100 1.6816 0.0352

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