GENERAL INFO

Title: 000164867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 4 O 2 S 1
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: -1612.74499160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4690 6.2084 -0.7114 8.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3716 -115.9780 -113.8268 -26.3916 1.1321 12.8824

JOB |

Energies

Energy Value Units
SCF Done: -1612.74499269 Eh
Zero-point correction 0.183401 Eh
Thermal correction to Energy 0.200618 Eh
Thermal correction to Enthalpy 0.201562 Eh
Thermal correction to Gibbs Free Energy 0.136119 Eh
Sum of electronic and zero-point Energies -1612.561591 Eh
Sum of electronic and thermal Energies -1612.544375 Eh
Sum of electronic and thermal Enthalpies -1612.543430 Eh
Sum of electronic and thermal Free Energies -1612.608873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6045 5.4873 -2.7266 8.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9499 -110.4978 -120.6555 -27.7328 9.3425 10.6659

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