GENERAL INFO

Title: 000237024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN4S
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: -1425.77127673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4788 -4.3249 -0.0746 4.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3392 -105.2501 -101.9568 4.1482 -0.3499 -0.7555

JOB |

Energies

Energy Value Units
SCF Done: -1425.77127428 Eh
Zero-point correction 0.195427 Eh
Thermal correction to Energy 0.210178 Eh
Thermal correction to Enthalpy 0.211122 Eh
Thermal correction to Gibbs Free Energy 0.151177 Eh
Sum of electronic and zero-point Energies -1425.575847 Eh
Sum of electronic and thermal Energies -1425.561097 Eh
Sum of electronic and thermal Enthalpies -1425.560152 Eh
Sum of electronic and thermal Free Energies -1425.620097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0232 4.5378 0.5498 4.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9531 -103.8693 -101.8590 -2.7569 -0.1005 0.1892

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