GENERAL INFO

Title: 000215637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN4O3S
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: -1842.57985357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0564 -5.7066 -2.8439 11.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0643 -166.8922 -137.6234 -4.6385 0.3614 -10.7640

JOB |

Energies

Energy Value Units
SCF Done: -1842.57982621 Eh
Zero-point correction 0.257310 Eh
Thermal correction to Energy 0.279354 Eh
Thermal correction to Enthalpy 0.280298 Eh
Thermal correction to Gibbs Free Energy 0.203114 Eh
Sum of electronic and zero-point Energies -1842.322516 Eh
Sum of electronic and thermal Energies -1842.300472 Eh
Sum of electronic and thermal Enthalpies -1842.299528 Eh
Sum of electronic and thermal Free Energies -1842.376712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9032 6.1568 -2.4072 11.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4322 -169.9571 -135.8658 -7.3082 0.8206 8.1347

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