GENERAL INFO

Title: 000036254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 2 N 4 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: -2568.76056244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4565 -3.0290 -1.2476 6.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1556 -213.9683 -173.3536 10.1308 3.6992 5.2950

JOB |

Energies

Energy Value Units
SCF Done: -2568.76047557 Eh
Zero-point correction 0.318182 Eh
Thermal correction to Energy 0.346280 Eh
Thermal correction to Enthalpy 0.347224 Eh
Thermal correction to Gibbs Free Energy 0.253244 Eh
Sum of electronic and zero-point Energies -2568.442293 Eh
Sum of electronic and thermal Energies -2568.414195 Eh
Sum of electronic and thermal Enthalpies -2568.413251 Eh
Sum of electronic and thermal Free Energies -2568.507232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8466 2.3184 0.9730 6.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3405 -210.1361 -174.3839 -10.2632 -1.9972 8.6694

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