GENERAL INFO

Title: 000295922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN4S
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: -1347.24136403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0993 0.1735 0.0743 1.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1226 -83.9158 -89.0826 8.9082 -2.8125 -2.7480

JOB |

Energies

Energy Value Units
SCF Done: -1347.24137732 Eh
Zero-point correction 0.137667 Eh
Thermal correction to Energy 0.150188 Eh
Thermal correction to Enthalpy 0.151133 Eh
Thermal correction to Gibbs Free Energy 0.097800 Eh
Sum of electronic and zero-point Energies -1347.103711 Eh
Sum of electronic and thermal Energies -1347.091189 Eh
Sum of electronic and thermal Enthalpies -1347.090245 Eh
Sum of electronic and thermal Free Energies -1347.143578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1149 0.0034 0.0051 1.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5120 -80.6082 -90.2104 8.1839 -0.0362 -0.0067

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