GENERAL INFO

Title: 000270231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClN5O2S
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: -1707.29322837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7493 -3.6316 -5.6309 6.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8120 -126.3346 -128.6004 -14.3921 12.3858 0.8566

JOB |

Energies

Energy Value Units
SCF Done: -1707.29322001 Eh
Zero-point correction 0.228704 Eh
Thermal correction to Energy 0.248718 Eh
Thermal correction to Enthalpy 0.249663 Eh
Thermal correction to Gibbs Free Energy 0.176917 Eh
Sum of electronic and zero-point Energies -1707.064516 Eh
Sum of electronic and thermal Energies -1707.044502 Eh
Sum of electronic and thermal Enthalpies -1707.043557 Eh
Sum of electronic and thermal Free Energies -1707.116303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8151 3.6734 -5.5822 6.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7838 -123.5783 -125.6537 -14.7733 -4.3466 -0.1908

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