GENERAL INFO

Title: 000171841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 2 N 3 O 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: -2436.10127467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0533 4.8025 -2.9620 6.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9866 -172.7808 -175.4842 10.9241 -11.8603 7.5400

JOB |

Energies

Energy Value Units
SCF Done: -2436.10126946 Eh
Zero-point correction 0.261894 Eh
Thermal correction to Energy 0.288342 Eh
Thermal correction to Enthalpy 0.289286 Eh
Thermal correction to Gibbs Free Energy 0.201763 Eh
Sum of electronic and zero-point Energies -2435.839375 Eh
Sum of electronic and thermal Energies -2435.812927 Eh
Sum of electronic and thermal Enthalpies -2435.811983 Eh
Sum of electronic and thermal Free Energies -2435.899506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2185 -5.1808 1.9894 6.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7781 -174.1486 -172.8426 -12.9043 9.8242 7.3073

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