GENERAL INFO

Title: 000295745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClN3O2S
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: -1752.72510634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4564 0.7677 -0.7150 2.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5586 -126.2576 -149.6057 17.2154 -14.9723 3.9534

JOB |

Energies

Energy Value Units
SCF Done: -1752.72505804 Eh
Zero-point correction 0.287062 Eh
Thermal correction to Energy 0.309156 Eh
Thermal correction to Enthalpy 0.310100 Eh
Thermal correction to Gibbs Free Energy 0.231049 Eh
Sum of electronic and zero-point Energies -1752.437996 Eh
Sum of electronic and thermal Energies -1752.415902 Eh
Sum of electronic and thermal Enthalpies -1752.414958 Eh
Sum of electronic and thermal Free Energies -1752.494009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1637 -1.5601 0.1459 2.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9169 -144.1234 -140.1204 21.9436 5.3167 -7.9376

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