GENERAL INFO

Title: 000005321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1612.71182142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3572 4.2125 1.7847 10.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1840 -125.1012 -111.7831 32.7982 -14.4989 -4.9642

JOB |

Energies

Energy Value Units
SCF Done: -1612.71176694 Eh
Zero-point correction 0.182408 Eh
Thermal correction to Energy 0.199742 Eh
Thermal correction to Enthalpy 0.200686 Eh
Thermal correction to Gibbs Free Energy 0.134072 Eh
Sum of electronic and zero-point Energies -1612.529359 Eh
Sum of electronic and thermal Energies -1612.512025 Eh
Sum of electronic and thermal Enthalpies -1612.511081 Eh
Sum of electronic and thermal Free Energies -1612.577695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2935 -1.8172 -4.3394 10.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8911 -129.8508 -118.1076 -36.9177 -0.2058 -3.4946

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