GENERAL INFO

Title: 000246325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClN3O2S
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: -1790.70574576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6734 2.7601 1.1007 3.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9093 -149.8063 -147.3568 -2.6896 -10.3960 -3.5866

JOB |

Energies

Energy Value Units
SCF Done: -1790.70575100 Eh
Zero-point correction 0.291354 Eh
Thermal correction to Energy 0.314024 Eh
Thermal correction to Enthalpy 0.314968 Eh
Thermal correction to Gibbs Free Energy 0.233896 Eh
Sum of electronic and zero-point Energies -1790.414397 Eh
Sum of electronic and thermal Energies -1790.391727 Eh
Sum of electronic and thermal Enthalpies -1790.390783 Eh
Sum of electronic and thermal Free Energies -1790.471855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7708 2.7143 -1.1495 3.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1387 -148.4137 -146.1996 2.1186 -12.6495 3.2976

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