GENERAL INFO

Title: 000133168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 3 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: -985.340586527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2708 3.7954 1.9124 6.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2650 -76.9985 -86.4754 18.7465 -3.5021 0.6358

JOB |

Energies

Energy Value Units
SCF Done: -985.340584519 Eh
Zero-point correction 0.195999 Eh
Thermal correction to Energy 0.211121 Eh
Thermal correction to Enthalpy 0.212065 Eh
Thermal correction to Gibbs Free Energy 0.152524 Eh
Sum of electronic and zero-point Energies -985.144585 Eh
Sum of electronic and thermal Energies -985.129463 Eh
Sum of electronic and thermal Enthalpies -985.128519 Eh
Sum of electronic and thermal Free Energies -985.188061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4270 -3.7919 -1.4191 6.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5727 -76.4033 -87.0782 -17.2733 5.0831 -1.3291

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