GENERAL INFO

Title: 000256142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N3OS4
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: -2105.25812966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3856 4.4742 0.4569 5.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8304 -118.1378 -116.2053 25.6208 8.9188 4.4926

JOB |

Energies

Energy Value Units
SCF Done: -2105.25807311 Eh
Zero-point correction 0.200697 Eh
Thermal correction to Energy 0.218997 Eh
Thermal correction to Enthalpy 0.219941 Eh
Thermal correction to Gibbs Free Energy 0.152911 Eh
Sum of electronic and zero-point Energies -2105.057376 Eh
Sum of electronic and thermal Energies -2105.039076 Eh
Sum of electronic and thermal Enthalpies -2105.038132 Eh
Sum of electronic and thermal Free Energies -2105.105162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2015 4.1626 -1.9349 5.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5307 -119.4634 -114.0511 -22.9822 17.9821 -2.9858

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