GENERAL INFO

Title: 000091940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1752.21059148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5659 3.9161 2.2100 4.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2153 -159.3484 -153.2312 -7.6087 -2.7829 -2.6224

JOB |

Energies

Energy Value Units
SCF Done: -1752.21066016 Eh
Zero-point correction 0.341462 Eh
Thermal correction to Energy 0.363736 Eh
Thermal correction to Enthalpy 0.364681 Eh
Thermal correction to Gibbs Free Energy 0.288430 Eh
Sum of electronic and zero-point Energies -1751.869198 Eh
Sum of electronic and thermal Energies -1751.846924 Eh
Sum of electronic and thermal Enthalpies -1751.845980 Eh
Sum of electronic and thermal Free Energies -1751.922230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1119 -4.2997 1.7172 4.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8704 -155.8227 -152.1732 -9.3273 2.5279 0.2177

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