GENERAL INFO

Title: 000182458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 1 N 4 O 3 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: -1804.47037754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9891 -4.5042 2.7309 6.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1600 -135.0396 -145.4309 20.3035 1.0812 3.4860

JOB |

Energies

Energy Value Units
SCF Done: -1804.47036994 Eh
Zero-point correction 0.246758 Eh
Thermal correction to Energy 0.267686 Eh
Thermal correction to Enthalpy 0.268630 Eh
Thermal correction to Gibbs Free Energy 0.193585 Eh
Sum of electronic and zero-point Energies -1804.223612 Eh
Sum of electronic and thermal Energies -1804.202684 Eh
Sum of electronic and thermal Enthalpies -1804.201739 Eh
Sum of electronic and thermal Free Energies -1804.276785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9678 4.7171 2.3797 6.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2861 -134.6299 -145.6665 18.5408 -2.6331 -4.9240

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