GENERAL INFO

Title: 000163650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 O 2 S 1
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: -1102.98285635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3362 0.0421 -1.0387 5.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3765 -107.2383 -104.7607 -11.4700 -3.9204 3.3683

JOB |

Energies

Energy Value Units
SCF Done: -1102.98284083 Eh
Zero-point correction 0.264179 Eh
Thermal correction to Energy 0.282974 Eh
Thermal correction to Enthalpy 0.283918 Eh
Thermal correction to Gibbs Free Energy 0.216333 Eh
Sum of electronic and zero-point Energies -1102.718662 Eh
Sum of electronic and thermal Energies -1102.699867 Eh
Sum of electronic and thermal Enthalpies -1102.698923 Eh
Sum of electronic and thermal Free Energies -1102.766508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3642 -0.1210 0.8741 5.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2751 -107.5992 -104.9036 10.4056 3.2604 2.7958

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