GENERAL INFO

Title: 000295702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O2S
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: -1180.37787649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4040 3.6391 -0.0576 3.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6183 -127.3563 -116.1966 4.8740 0.9754 0.2952

JOB |

Energies

Energy Value Units
SCF Done: -1180.37783432 Eh
Zero-point correction 0.298652 Eh
Thermal correction to Energy 0.318364 Eh
Thermal correction to Enthalpy 0.319309 Eh
Thermal correction to Gibbs Free Energy 0.250548 Eh
Sum of electronic and zero-point Energies -1180.079183 Eh
Sum of electronic and thermal Energies -1180.059470 Eh
Sum of electronic and thermal Enthalpies -1180.058526 Eh
Sum of electronic and thermal Free Energies -1180.127286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7348 3.5881 -0.0108 3.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5609 -125.1539 -116.2316 -7.5869 0.0571 0.0482

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