GENERAL INFO

Title: 000035013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -1231.91686822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7224 -2.1956 0.0015 2.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1383 -75.5648 -73.3301 -11.8087 -0.0013 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1231.91686910 Eh
Zero-point correction 0.098424 Eh
Thermal correction to Energy 0.108497 Eh
Thermal correction to Enthalpy 0.109442 Eh
Thermal correction to Gibbs Free Energy 0.061932 Eh
Sum of electronic and zero-point Energies -1231.818445 Eh
Sum of electronic and thermal Energies -1231.808372 Eh
Sum of electronic and thermal Enthalpies -1231.807427 Eh
Sum of electronic and thermal Free Energies -1231.854937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2137 2.3015 0.0019 2.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9151 -62.7190 -73.3301 -15.3018 -0.0007 0.0003

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