GENERAL INFO

Title: 000215131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14ClN3OS
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: -1447.96360763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9292 2.5025 1.7992 3.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0697 -95.5775 -103.6428 -5.3231 -2.1258 3.5854

JOB |

Energies

Energy Value Units
SCF Done: -1447.96358429 Eh
Zero-point correction 0.228848 Eh
Thermal correction to Energy 0.244160 Eh
Thermal correction to Enthalpy 0.245104 Eh
Thermal correction to Gibbs Free Energy 0.183232 Eh
Sum of electronic and zero-point Energies -1447.734736 Eh
Sum of electronic and thermal Energies -1447.719425 Eh
Sum of electronic and thermal Enthalpies -1447.718480 Eh
Sum of electronic and thermal Free Energies -1447.780352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9870 3.0606 -0.1522 3.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0201 -94.5969 -104.5227 7.4834 -0.1599 2.0619

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