GENERAL INFO

Title: 000047903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 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: -1747.36312026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1152 6.8805 1.2356 6.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3355 -158.0437 -145.7338 -11.1503 7.2177 9.0576

JOB |

Energies

Energy Value Units
SCF Done: -1747.36303655 Eh
Zero-point correction 0.248407 Eh
Thermal correction to Energy 0.268765 Eh
Thermal correction to Enthalpy 0.269710 Eh
Thermal correction to Gibbs Free Energy 0.195732 Eh
Sum of electronic and zero-point Energies -1747.114629 Eh
Sum of electronic and thermal Energies -1747.094271 Eh
Sum of electronic and thermal Enthalpies -1747.093327 Eh
Sum of electronic and thermal Free Energies -1747.167305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7299 -5.1231 0.5090 6.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3827 -163.9637 -150.3606 -2.5019 1.3483 -15.1588

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