GENERAL INFO

Title: 000091939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Cl 1 N 5 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: -1521.48854120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0422 1.7470 2.8241 5.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6992 -107.0893 -114.2422 13.6987 5.5369 2.3031

JOB |

Energies

Energy Value Units
SCF Done: -1521.48855983 Eh
Zero-point correction 0.261886 Eh
Thermal correction to Energy 0.279629 Eh
Thermal correction to Enthalpy 0.280573 Eh
Thermal correction to Gibbs Free Energy 0.215513 Eh
Sum of electronic and zero-point Energies -1521.226674 Eh
Sum of electronic and thermal Energies -1521.208931 Eh
Sum of electronic and thermal Enthalpies -1521.207987 Eh
Sum of electronic and thermal Free Energies -1521.273046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3436 2.2154 1.8959 5.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2948 -102.5654 -114.7459 11.6378 -0.2891 0.5422

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