GENERAL INFO

Title: 000115224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 4 S 1
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: -1462.59142930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2509 -8.5996 -0.1390 9.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9687 -109.3351 -107.9748 15.0649 22.2308 -4.3387

JOB |

Energies

Energy Value Units
SCF Done: -1462.59133936 Eh
Zero-point correction 0.177735 Eh
Thermal correction to Energy 0.192640 Eh
Thermal correction to Enthalpy 0.193585 Eh
Thermal correction to Gibbs Free Energy 0.132175 Eh
Sum of electronic and zero-point Energies -1462.413604 Eh
Sum of electronic and thermal Energies -1462.398699 Eh
Sum of electronic and thermal Enthalpies -1462.397755 Eh
Sum of electronic and thermal Free Energies -1462.459164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6109 6.7519 5.0909 9.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2002 -110.9948 -103.4163 22.5721 -5.4812 -3.5657

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