GENERAL INFO

Title: 000106280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 3 O 8 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2099.18046990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0903 -2.2453 -0.2941 15.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3277 -148.2570 -168.5340 18.6299 -7.3485 20.6761

JOB |

Energies

Energy Value Units
SCF Done: -2099.18036836 Eh
Zero-point correction 0.228967 Eh
Thermal correction to Energy 0.256139 Eh
Thermal correction to Enthalpy 0.257083 Eh
Thermal correction to Gibbs Free Energy 0.168122 Eh
Sum of electronic and zero-point Energies -2098.951402 Eh
Sum of electronic and thermal Energies -2098.924230 Eh
Sum of electronic and thermal Enthalpies -2098.923286 Eh
Sum of electronic and thermal Free Energies -2099.012246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8586 4.5435 -0.4340 15.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0110 -140.9706 -169.3245 25.5410 9.7647 -19.3229

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