GENERAL INFO

Title: 000292310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12ClN3O2S
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: -1483.71089220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1251 4.3204 -4.5194 6.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1909 -89.7320 -106.5549 0.1282 -11.3346 7.4051

JOB |

Energies

Energy Value Units
SCF Done: -1483.71089811 Eh
Zero-point correction 0.199255 Eh
Thermal correction to Energy 0.216123 Eh
Thermal correction to Enthalpy 0.217067 Eh
Thermal correction to Gibbs Free Energy 0.154701 Eh
Sum of electronic and zero-point Energies -1483.511643 Eh
Sum of electronic and thermal Energies -1483.494775 Eh
Sum of electronic and thermal Enthalpies -1483.493831 Eh
Sum of electronic and thermal Free Energies -1483.556197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2493 3.9862 4.8122 6.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5954 -87.9001 -106.7430 -3.2095 -10.4949 -6.8531

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