GENERAL INFO

Title: 000157728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 5 O 5 S 1
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: -1970.78035405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3989 1.9098 -1.8259 2.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0869 -148.7540 -150.2010 -27.3831 4.6476 5.9820

JOB |

Energies

Energy Value Units
SCF Done: -1970.78033544 Eh
Zero-point correction 0.242821 Eh
Thermal correction to Energy 0.266650 Eh
Thermal correction to Enthalpy 0.267594 Eh
Thermal correction to Gibbs Free Energy 0.185848 Eh
Sum of electronic and zero-point Energies -1970.537515 Eh
Sum of electronic and thermal Energies -1970.513685 Eh
Sum of electronic and thermal Enthalpies -1970.512741 Eh
Sum of electronic and thermal Free Energies -1970.594487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4213 1.9395 1.7891 2.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8729 -148.7283 -150.4211 27.1328 3.7149 -6.1066

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