GENERAL INFO

Title: 000023051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1635.69030225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6387 -2.9317 -0.0023 3.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0808 -126.7708 -125.8093 -2.3012 -0.0422 0.0314

JOB |

Energies

Energy Value Units
SCF Done: -1635.69030543 Eh
Zero-point correction 0.277501 Eh
Thermal correction to Energy 0.297555 Eh
Thermal correction to Enthalpy 0.298499 Eh
Thermal correction to Gibbs Free Energy 0.223377 Eh
Sum of electronic and zero-point Energies -1635.412804 Eh
Sum of electronic and thermal Energies -1635.392751 Eh
Sum of electronic and thermal Enthalpies -1635.391807 Eh
Sum of electronic and thermal Free Energies -1635.466929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6530 2.9189 0.0006 3.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6970 -126.3666 -125.8093 -1.3770 0.0424 -0.0331

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