GENERAL INFO

Title: 000215124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14ClN3OS
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: -1486.05735517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2456 -0.0706 -1.7251 6.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7188 -107.9255 -120.5314 -2.2945 -6.6899 -2.5089

JOB |

Energies

Energy Value Units
SCF Done: -1486.05739991 Eh
Zero-point correction 0.234176 Eh
Thermal correction to Energy 0.249815 Eh
Thermal correction to Enthalpy 0.250759 Eh
Thermal correction to Gibbs Free Energy 0.188022 Eh
Sum of electronic and zero-point Energies -1485.823224 Eh
Sum of electronic and thermal Energies -1485.807585 Eh
Sum of electronic and thermal Enthalpies -1485.806641 Eh
Sum of electronic and thermal Free Energies -1485.869378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3326 -3.6277 -0.6188 6.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2751 -124.4225 -108.0261 0.5241 0.7438 -2.8987

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