GENERAL INFO

Title: 000283735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5ClN4O4S2
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: -2158.54323428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2562 1.0885 1.6386 1.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3282 -161.6775 -146.9015 7.8502 3.9946 -2.8912

JOB |

Energies

Energy Value Units
SCF Done: -2158.54323511 Eh
Zero-point correction 0.144826 Eh
Thermal correction to Energy 0.166061 Eh
Thermal correction to Enthalpy 0.167005 Eh
Thermal correction to Gibbs Free Energy 0.089218 Eh
Sum of electronic and zero-point Energies -2158.398409 Eh
Sum of electronic and thermal Energies -2158.377175 Eh
Sum of electronic and thermal Enthalpies -2158.376230 Eh
Sum of electronic and thermal Free Energies -2158.454017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2557 1.1124 -1.6228 1.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4693 -161.7399 -146.9347 -7.7015 4.6006 2.9840

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