GENERAL INFO

Title: 000056987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 6 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: -1839.46727592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3973 -3.2956 -3.0743 6.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7860 -134.6337 -153.2565 -5.8640 -0.4664 2.2092

JOB |

Energies

Energy Value Units
SCF Done: -1839.46725860 Eh
Zero-point correction 0.283875 Eh
Thermal correction to Energy 0.309386 Eh
Thermal correction to Enthalpy 0.310330 Eh
Thermal correction to Gibbs Free Energy 0.221784 Eh
Sum of electronic and zero-point Energies -1839.183383 Eh
Sum of electronic and thermal Energies -1839.157873 Eh
Sum of electronic and thermal Enthalpies -1839.156929 Eh
Sum of electronic and thermal Free Energies -1839.245475 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5877 -3.8068 -2.0269 6.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7708 -135.7203 -153.8823 -5.2064 2.5458 -3.2800

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