GENERAL INFO

Title: 000278754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClN3OS
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: -1444.43877549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8331 -1.1158 -0.1551 5.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7081 -97.9247 -101.7449 -12.3007 -0.2344 0.2987

JOB |

Energies

Energy Value Units
SCF Done: -1444.43880197 Eh
Zero-point correction 0.158092 Eh
Thermal correction to Energy 0.172581 Eh
Thermal correction to Enthalpy 0.173525 Eh
Thermal correction to Gibbs Free Energy 0.115370 Eh
Sum of electronic and zero-point Energies -1444.280710 Eh
Sum of electronic and thermal Energies -1444.266221 Eh
Sum of electronic and thermal Enthalpies -1444.265277 Eh
Sum of electronic and thermal Free Energies -1444.323432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6768 -1.7523 -0.0021 5.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3958 -95.1776 -101.7510 -12.7307 -0.0199 0.0012

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