GENERAL INFO

Title: 000296403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClN5O3S
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: -1823.05318195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1944 -0.0557 0.6393 3.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2303 -131.6132 -159.4232 4.8215 -10.4234 -7.5052

JOB |

Energies

Energy Value Units
SCF Done: -1823.05313623 Eh
Zero-point correction 0.286212 Eh
Thermal correction to Energy 0.307880 Eh
Thermal correction to Enthalpy 0.308824 Eh
Thermal correction to Gibbs Free Energy 0.232626 Eh
Sum of electronic and zero-point Energies -1822.766924 Eh
Sum of electronic and thermal Energies -1822.745256 Eh
Sum of electronic and thermal Enthalpies -1822.744312 Eh
Sum of electronic and thermal Free Energies -1822.820510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9759 0.6077 -1.1774 3.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7111 -136.9113 -148.8847 1.2819 -17.6002 10.7887

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