GENERAL INFO

Title: 000086414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 6 O 7 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: -2176.33322534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7597 -0.5954 2.2159 3.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5531 -172.5374 -161.0250 18.6333 0.5983 10.7029

JOB |

Energies

Energy Value Units
SCF Done: -2176.33315492 Eh
Zero-point correction 0.267701 Eh
Thermal correction to Energy 0.295859 Eh
Thermal correction to Enthalpy 0.296803 Eh
Thermal correction to Gibbs Free Energy 0.205713 Eh
Sum of electronic and zero-point Energies -2176.065454 Eh
Sum of electronic and thermal Energies -2176.037296 Eh
Sum of electronic and thermal Enthalpies -2176.036352 Eh
Sum of electronic and thermal Free Energies -2176.127442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4025 1.0975 2.4304 3.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6848 -177.6057 -157.3202 16.3046 -2.9839 -10.3747

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