GENERAL INFO

Title: 000033860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 Cl 1 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: -2205.12074206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1584 -1.3534 6.2269 6.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6592 -193.8228 -194.5064 -46.5850 -15.8415 -1.1917

JOB |

Energies

Energy Value Units
SCF Done: -2205.12072367 Eh
Zero-point correction 0.310486 Eh
Thermal correction to Energy 0.337679 Eh
Thermal correction to Enthalpy 0.338624 Eh
Thermal correction to Gibbs Free Energy 0.248675 Eh
Sum of electronic and zero-point Energies -2204.810238 Eh
Sum of electronic and thermal Energies -2204.783044 Eh
Sum of electronic and thermal Enthalpies -2204.782100 Eh
Sum of electronic and thermal Free Energies -2204.872049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0988 -2.3291 5.9325 6.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8086 -197.2186 -197.8429 -43.1424 -25.0993 -3.4849

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