GENERAL INFO

Title: 000158865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 1 N 3 O 2 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: -1327.90957335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5219 2.6849 -0.0027 2.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7087 -92.0184 -83.6944 8.4494 -0.0036 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1327.90960308 Eh
Zero-point correction 0.107173 Eh
Thermal correction to Energy 0.119217 Eh
Thermal correction to Enthalpy 0.120162 Eh
Thermal correction to Gibbs Free Energy 0.068099 Eh
Sum of electronic and zero-point Energies -1327.802431 Eh
Sum of electronic and thermal Energies -1327.790386 Eh
Sum of electronic and thermal Enthalpies -1327.789441 Eh
Sum of electronic and thermal Free Energies -1327.841504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6149 0.8028 -0.0010 2.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6017 -67.5471 -83.6950 -10.7481 -0.0023 0.0024

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