GENERAL INFO

Title: 000296401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN4O3S
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: -1803.34752573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1984 -6.7755 0.0005 6.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1679 -148.4924 -132.5103 -25.5601 -0.0010 0.0262

JOB |

Energies

Energy Value Units
SCF Done: -1803.34751339 Eh
Zero-point correction 0.226417 Eh
Thermal correction to Energy 0.245829 Eh
Thermal correction to Enthalpy 0.246773 Eh
Thermal correction to Gibbs Free Energy 0.174839 Eh
Sum of electronic and zero-point Energies -1803.121097 Eh
Sum of electronic and thermal Energies -1803.101684 Eh
Sum of electronic and thermal Enthalpies -1803.100740 Eh
Sum of electronic and thermal Free Energies -1803.172674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0292 6.7782 -0.0016 6.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8885 -145.3834 -132.5098 24.3935 -0.0047 0.0128

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