GENERAL INFO

Title: 000135947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 5 O 9 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: -2251.58728281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6053 -4.8298 -2.5387 7.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2116 -163.8754 -180.6139 8.5189 -13.0444 6.3398

JOB |

Energies

Energy Value Units
SCF Done: -2251.58717592 Eh
Zero-point correction 0.339716 Eh
Thermal correction to Energy 0.372581 Eh
Thermal correction to Enthalpy 0.373525 Eh
Thermal correction to Gibbs Free Energy 0.271091 Eh
Sum of electronic and zero-point Energies -2251.247460 Eh
Sum of electronic and thermal Energies -2251.214595 Eh
Sum of electronic and thermal Enthalpies -2251.213651 Eh
Sum of electronic and thermal Free Energies -2251.316085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6275 5.0809 1.9376 7.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8207 -161.3629 -182.2738 -7.3159 13.8647 4.4108

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