GENERAL INFO

Title: 000226999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143549
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: -1331.41134488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9292 -1.2543 -5.3655 6.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9043 -130.1547 -132.0641 -29.0498 6.1529 -10.5246

JOB |

Energies

Energy Value Units
SCF Done: -1331.41130293 Eh
Zero-point correction 0.309288 Eh
Thermal correction to Energy 0.333373 Eh
Thermal correction to Enthalpy 0.334317 Eh
Thermal correction to Gibbs Free Energy 0.251822 Eh
Sum of electronic and zero-point Energies -1331.102015 Eh
Sum of electronic and thermal Energies -1331.077930 Eh
Sum of electronic and thermal Enthalpies -1331.076986 Eh
Sum of electronic and thermal Free Energies -1331.159481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5835 1.5418 5.4672 6.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4697 -143.7970 -136.1168 14.6586 -4.6643 -9.2786

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