GENERAL INFO

Title: 000110212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 4 O 4 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: -1841.55710393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0997 -1.0270 -1.2901 1.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7090 -129.5644 -146.6585 12.0039 -15.2248 0.5622

JOB |

Energies

Energy Value Units
SCF Done: -1841.55714774 Eh
Zero-point correction 0.246063 Eh
Thermal correction to Energy 0.268385 Eh
Thermal correction to Enthalpy 0.269329 Eh
Thermal correction to Gibbs Free Energy 0.192239 Eh
Sum of electronic and zero-point Energies -1841.311084 Eh
Sum of electronic and thermal Energies -1841.288763 Eh
Sum of electronic and thermal Enthalpies -1841.287818 Eh
Sum of electronic and thermal Free Energies -1841.364909 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0636 0.8480 1.4164 1.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1564 -128.0965 -145.5471 -9.1178 12.6708 1.6379

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