GENERAL INFO

Title: 000071259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 9 O 5 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: -2282.78990341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3636 1.1225 -2.7662 3.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0646 -196.2264 -210.7863 21.7096 -24.4087 17.1106

JOB |

Energies

Energy Value Units
SCF Done: -2282.78987140 Eh
Zero-point correction 0.342295 Eh
Thermal correction to Energy 0.372606 Eh
Thermal correction to Enthalpy 0.373550 Eh
Thermal correction to Gibbs Free Energy 0.275542 Eh
Sum of electronic and zero-point Energies -2282.447577 Eh
Sum of electronic and thermal Energies -2282.417266 Eh
Sum of electronic and thermal Enthalpies -2282.416322 Eh
Sum of electronic and thermal Free Energies -2282.514329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1472 -1.9368 2.3874 3.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4806 -214.7164 -189.9427 -24.3238 22.3838 14.1291

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