GENERAL INFO

Title: 000245219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN4S
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: -1424.57116897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8657 -1.0636 2.0052 7.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7651 -104.8823 -103.4062 -5.6627 -6.1043 -0.0602

JOB |

Energies

Energy Value Units
SCF Done: -1424.57110724 Eh
Zero-point correction 0.174945 Eh
Thermal correction to Energy 0.187621 Eh
Thermal correction to Enthalpy 0.188565 Eh
Thermal correction to Gibbs Free Energy 0.133658 Eh
Sum of electronic and zero-point Energies -1424.396163 Eh
Sum of electronic and thermal Energies -1424.383486 Eh
Sum of electronic and thermal Enthalpies -1424.382542 Eh
Sum of electronic and thermal Free Energies -1424.437449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8247 1.0957 2.1252 7.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1782 -104.0759 -102.4461 -3.6992 7.6384 0.1184

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