GENERAL INFO

Title: 000068851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 1 N 4 O 2 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: -1847.25784840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0603 -2.5269 2.4811 7.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2803 -164.5584 -144.2056 -0.9749 2.2377 -11.1561

JOB |

Energies

Energy Value Units
SCF Done: -1847.25776153 Eh
Zero-point correction 0.330592 Eh
Thermal correction to Energy 0.355447 Eh
Thermal correction to Enthalpy 0.356391 Eh
Thermal correction to Gibbs Free Energy 0.273610 Eh
Sum of electronic and zero-point Energies -1846.927170 Eh
Sum of electronic and thermal Energies -1846.902315 Eh
Sum of electronic and thermal Enthalpies -1846.901371 Eh
Sum of electronic and thermal Free Energies -1846.984151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0521 -5.7947 1.8112 7.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4318 -168.8069 -140.1573 1.9363 0.1865 -5.6876

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