GENERAL INFO

Title: 000121697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 3 S 1
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: -968.331378449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5553 0.5485 -6.6936 6.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2543 -80.6856 -76.0658 -0.5069 -3.5425 1.6462

JOB |

Energies

Energy Value Units
SCF Done: -968.331345399 Eh
Zero-point correction 0.187816 Eh
Thermal correction to Energy 0.202644 Eh
Thermal correction to Enthalpy 0.203588 Eh
Thermal correction to Gibbs Free Energy 0.143438 Eh
Sum of electronic and zero-point Energies -968.143529 Eh
Sum of electronic and thermal Energies -968.128701 Eh
Sum of electronic and thermal Enthalpies -968.127757 Eh
Sum of electronic and thermal Free Energies -968.187907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9113 0.6244 6.6477 6.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5626 -80.4437 -76.6824 0.7875 -5.5604 -1.3343

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