GENERAL INFO

Title: 000029120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1385.26470455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8177 -1.1424 -0.2545 3.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8221 -98.4093 -95.8197 -5.8270 -0.3240 0.8647

JOB |

Energies

Energy Value Units
SCF Done: -1385.26473047 Eh
Zero-point correction 0.144021 Eh
Thermal correction to Energy 0.156470 Eh
Thermal correction to Enthalpy 0.157414 Eh
Thermal correction to Gibbs Free Energy 0.102457 Eh
Sum of electronic and zero-point Energies -1385.120710 Eh
Sum of electronic and thermal Energies -1385.108261 Eh
Sum of electronic and thermal Enthalpies -1385.107316 Eh
Sum of electronic and thermal Free Energies -1385.162274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8930 0.1151 0.8818 3.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6820 -96.4846 -95.4585 5.4252 2.8946 -0.1874

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