GENERAL INFO

Title: 000054265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 1 N 4 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: -1421.32157561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2887 1.6935 3.3507 5.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3359 -91.4620 -90.8792 4.5493 -12.2271 -3.5716

JOB |

Energies

Energy Value Units
SCF Done: -1421.32159198 Eh
Zero-point correction 0.133413 Eh
Thermal correction to Energy 0.146978 Eh
Thermal correction to Enthalpy 0.147922 Eh
Thermal correction to Gibbs Free Energy 0.093324 Eh
Sum of electronic and zero-point Energies -1421.188179 Eh
Sum of electronic and thermal Energies -1421.174614 Eh
Sum of electronic and thermal Enthalpies -1421.173670 Eh
Sum of electronic and thermal Free Energies -1421.228268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1902 -0.9964 3.7338 5.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0671 -90.4608 -93.6764 6.9380 10.4500 2.6642

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