GENERAL INFO

Title: 000229247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141737
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: -1748.25457587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1579 -2.7593 2.2670 3.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8350 -160.9109 -129.6981 4.8674 -1.3950 -0.9303

JOB |

Energies

Energy Value Units
SCF Done: -1748.25461435 Eh
Zero-point correction 0.227157 Eh
Thermal correction to Energy 0.247210 Eh
Thermal correction to Enthalpy 0.248155 Eh
Thermal correction to Gibbs Free Energy 0.174198 Eh
Sum of electronic and zero-point Energies -1748.027457 Eh
Sum of electronic and thermal Energies -1748.007404 Eh
Sum of electronic and thermal Enthalpies -1748.006460 Eh
Sum of electronic and thermal Free Energies -1748.080416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6648 -1.9600 -2.9147 3.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3913 -157.6800 -131.3423 -6.6198 -2.4221 -6.6643

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