GENERAL INFO

Title: 000127482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2274.66871550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7875 -3.1062 3.3886 4.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2237 -169.6700 -204.8119 4.1183 3.5425 -3.5819

JOB |

Energies

Energy Value Units
SCF Done: -2274.66867205 Eh
Zero-point correction 0.367268 Eh
Thermal correction to Energy 0.399382 Eh
Thermal correction to Enthalpy 0.400326 Eh
Thermal correction to Gibbs Free Energy 0.297542 Eh
Sum of electronic and zero-point Energies -2274.301404 Eh
Sum of electronic and thermal Energies -2274.269290 Eh
Sum of electronic and thermal Enthalpies -2274.268346 Eh
Sum of electronic and thermal Free Energies -2274.371130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6076 -3.2610 -3.2793 4.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9345 -169.3578 -205.1546 -2.6926 3.9923 2.5973

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