GENERAL INFO

Title: 000116462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 3 O 4 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: -1573.94145926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6197 0.5937 -1.3775 1.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4240 -116.6653 -115.8075 -13.4805 -4.3053 -2.2698

JOB |

Energies

Energy Value Units
SCF Done: -1573.94141432 Eh
Zero-point correction 0.236689 Eh
Thermal correction to Energy 0.258483 Eh
Thermal correction to Enthalpy 0.259428 Eh
Thermal correction to Gibbs Free Energy 0.181745 Eh
Sum of electronic and zero-point Energies -1573.704726 Eh
Sum of electronic and thermal Energies -1573.682931 Eh
Sum of electronic and thermal Enthalpies -1573.681987 Eh
Sum of electronic and thermal Free Energies -1573.759669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6401 -0.7172 1.3081 1.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8570 -117.4464 -116.5210 12.3067 4.8107 -2.8296

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