GENERAL INFO

Title: 000259851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN4S
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: -1461.45857653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8014 2.9310 0.0011 6.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3191 -95.0666 -111.8912 17.0971 0.0077 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1461.45856977 Eh
Zero-point correction 0.157424 Eh
Thermal correction to Energy 0.170857 Eh
Thermal correction to Enthalpy 0.171801 Eh
Thermal correction to Gibbs Free Energy 0.116381 Eh
Sum of electronic and zero-point Energies -1461.301145 Eh
Sum of electronic and thermal Energies -1461.287713 Eh
Sum of electronic and thermal Enthalpies -1461.286769 Eh
Sum of electronic and thermal Free Energies -1461.342189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5543 -3.3760 0.0003 6.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8625 -92.7932 -111.8917 17.1056 -0.0019 -0.0010

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