GENERAL INFO

Title: 000221329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O3S
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: -1331.42706331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9650 -5.7931 -4.1279 7.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5391 -151.1749 -137.1853 -7.9965 12.5646 2.5505

JOB |

Energies

Energy Value Units
SCF Done: -1331.42703786 Eh
Zero-point correction 0.314584 Eh
Thermal correction to Energy 0.335663 Eh
Thermal correction to Enthalpy 0.336607 Eh
Thermal correction to Gibbs Free Energy 0.261504 Eh
Sum of electronic and zero-point Energies -1331.112453 Eh
Sum of electronic and thermal Energies -1331.091375 Eh
Sum of electronic and thermal Enthalpies -1331.090431 Eh
Sum of electronic and thermal Free Energies -1331.165533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8645 -4.9884 -5.3700 7.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4195 -151.7835 -133.7147 -5.3953 17.3580 -0.2280

Report data Creative Commons License
This HTML file Creative Commons License