GENERAL INFO

Title: 000216249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClN3O3S
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: -1713.48869818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2096 -0.9306 5.3171 6.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0802 -119.2485 -137.0721 -3.1358 -4.8231 -13.9600

JOB |

Energies

Energy Value Units
SCF Done: -1713.48863220 Eh
Zero-point correction 0.270587 Eh
Thermal correction to Energy 0.292439 Eh
Thermal correction to Enthalpy 0.293383 Eh
Thermal correction to Gibbs Free Energy 0.217158 Eh
Sum of electronic and zero-point Energies -1713.218046 Eh
Sum of electronic and thermal Energies -1713.196193 Eh
Sum of electronic and thermal Enthalpies -1713.195249 Eh
Sum of electronic and thermal Free Energies -1713.271474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9490 -2.2888 -5.0506 6.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4006 -113.5796 -142.0740 1.6550 -3.4969 8.1504

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