GENERAL INFO

Title: 000260442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClN3O4S
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: -1748.34956799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1478 -0.0388 2.3916 2.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9931 -126.9220 -132.9900 -2.7706 8.9687 -0.1758

JOB |

Energies

Energy Value Units
SCF Done: -1748.34959180 Eh
Zero-point correction 0.227193 Eh
Thermal correction to Energy 0.247704 Eh
Thermal correction to Enthalpy 0.248648 Eh
Thermal correction to Gibbs Free Energy 0.172829 Eh
Sum of electronic and zero-point Energies -1748.122398 Eh
Sum of electronic and thermal Energies -1748.101888 Eh
Sum of electronic and thermal Enthalpies -1748.100944 Eh
Sum of electronic and thermal Free Energies -1748.176762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2406 2.0659 1.1084 2.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9012 -131.8968 -128.0289 9.1974 6.2195 -2.4752

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