GENERAL INFO

Title: 000295670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN3O2S
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: -1713.47472001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7500 1.1720 -0.0186 1.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4162 -142.5094 -139.7704 -18.7095 2.0300 -0.5498

JOB |

Energies

Energy Value Units
SCF Done: -1713.47470545 Eh
Zero-point correction 0.258750 Eh
Thermal correction to Energy 0.279371 Eh
Thermal correction to Enthalpy 0.280315 Eh
Thermal correction to Gibbs Free Energy 0.206811 Eh
Sum of electronic and zero-point Energies -1713.215955 Eh
Sum of electronic and thermal Energies -1713.195334 Eh
Sum of electronic and thermal Enthalpies -1713.194390 Eh
Sum of electronic and thermal Free Energies -1713.267894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5672 -1.2706 -0.0046 1.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6079 -147.2189 -139.8675 -12.6037 0.0132 0.0563

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