GENERAL INFO

Title: 000261791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN4O4S
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: -1918.80472581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0609 -3.3508 -0.8327 3.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0211 -168.2198 -166.3154 -5.2351 -16.3686 -1.0838

JOB |

Energies

Energy Value Units
SCF Done: -1918.80469401 Eh
Zero-point correction 0.276959 Eh
Thermal correction to Energy 0.301987 Eh
Thermal correction to Enthalpy 0.302931 Eh
Thermal correction to Gibbs Free Energy 0.220064 Eh
Sum of electronic and zero-point Energies -1918.527735 Eh
Sum of electronic and thermal Energies -1918.502707 Eh
Sum of electronic and thermal Enthalpies -1918.501763 Eh
Sum of electronic and thermal Free Energies -1918.584630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1136 3.3447 0.7848 3.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0014 -167.6213 -166.4144 -11.9381 9.9881 0.0697

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