GENERAL INFO

Title: 000227482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN4S
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: -1386.50379539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8173 -1.6339 -0.0004 1.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7938 -106.9641 -96.4553 4.0480 0.0015 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1386.50377834 Eh
Zero-point correction 0.165751 Eh
Thermal correction to Energy 0.179635 Eh
Thermal correction to Enthalpy 0.180579 Eh
Thermal correction to Gibbs Free Energy 0.123418 Eh
Sum of electronic and zero-point Energies -1386.338027 Eh
Sum of electronic and thermal Energies -1386.324144 Eh
Sum of electronic and thermal Enthalpies -1386.323199 Eh
Sum of electronic and thermal Free Energies -1386.380361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9442 -1.5640 0.0002 1.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8313 -106.8308 -96.4549 1.3023 0.0007 0.0013

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