GENERAL INFO

Title: 000244998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20ClN5S
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: -1828.36918700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0209 -2.5037 2.1626 4.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3910 -153.7637 -161.1146 -0.7561 9.6515 0.1259

JOB |

Energies

Energy Value Units
SCF Done: -1828.36910507 Eh
Zero-point correction 0.355124 Eh
Thermal correction to Energy 0.377103 Eh
Thermal correction to Enthalpy 0.378048 Eh
Thermal correction to Gibbs Free Energy 0.300476 Eh
Sum of electronic and zero-point Energies -1828.013981 Eh
Sum of electronic and thermal Energies -1827.992002 Eh
Sum of electronic and thermal Enthalpies -1827.991057 Eh
Sum of electronic and thermal Free Energies -1828.068629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0594 2.1022 -2.5081 4.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8424 -154.0766 -159.5328 -2.0881 -9.9233 -1.2465

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