GENERAL INFO

Title: 000110832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 Cl 1 N 4 O 7 S 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -2770.36170746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1852 3.1537 -3.7623 5.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0181 -219.0244 -231.6272 -54.6018 -2.3007 -11.9004

JOB |

Energies

Energy Value Units
SCF Done: -2770.36169678 Eh
Zero-point correction 0.322390 Eh
Thermal correction to Energy 0.355185 Eh
Thermal correction to Enthalpy 0.356129 Eh
Thermal correction to Gibbs Free Energy 0.253857 Eh
Sum of electronic and zero-point Energies -2770.039307 Eh
Sum of electronic and thermal Energies -2770.006512 Eh
Sum of electronic and thermal Enthalpies -2770.005568 Eh
Sum of electronic and thermal Free Energies -2770.107840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0811 3.3782 3.5947 5.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4839 -212.7357 -233.1155 55.9840 -4.5956 11.1298

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