GENERAL INFO

Title: 000234629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N4O6S2
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: -1741.05274168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 -2.9803 0.0383 2.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4318 -149.5665 -139.1193 0.3229 21.0515 0.1581

JOB |

Energies

Energy Value Units
SCF Done: -1741.05268906 Eh
Zero-point correction 0.250498 Eh
Thermal correction to Energy 0.274807 Eh
Thermal correction to Enthalpy 0.275752 Eh
Thermal correction to Gibbs Free Energy 0.191741 Eh
Sum of electronic and zero-point Energies -1740.802191 Eh
Sum of electronic and thermal Energies -1740.777882 Eh
Sum of electronic and thermal Enthalpies -1740.776938 Eh
Sum of electronic and thermal Free Energies -1740.860948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 2.9804 -0.0056 2.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8568 -150.8009 -143.6875 0.0251 -21.1335 -0.0064

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