GENERAL INFO

Title: 000101404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 3 O 6 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: -1973.24673063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5887 1.9743 -2.3155 5.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8918 -169.0227 -162.9756 5.4270 5.2417 -1.1396

JOB |

Energies

Energy Value Units
SCF Done: -1973.24678480 Eh
Zero-point correction 0.219467 Eh
Thermal correction to Energy 0.242551 Eh
Thermal correction to Enthalpy 0.243495 Eh
Thermal correction to Gibbs Free Energy 0.162783 Eh
Sum of electronic and zero-point Energies -1973.027318 Eh
Sum of electronic and thermal Energies -1973.004234 Eh
Sum of electronic and thermal Enthalpies -1973.003290 Eh
Sum of electronic and thermal Free Energies -1973.084002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4304 -1.4604 -2.9250 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5363 -169.8844 -161.8747 5.0179 -6.8169 -0.7847

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