GENERAL INFO

Title: 000030927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 3 O 3 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: -1383.38467892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7356 2.5483 -1.8470 14.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3157 -85.8050 -103.9246 21.0525 -4.2148 0.7378

JOB |

Energies

Energy Value Units
SCF Done: -1383.38468437 Eh
Zero-point correction 0.200556 Eh
Thermal correction to Energy 0.216400 Eh
Thermal correction to Enthalpy 0.217345 Eh
Thermal correction to Gibbs Free Energy 0.156227 Eh
Sum of electronic and zero-point Energies -1383.184128 Eh
Sum of electronic and thermal Energies -1383.168284 Eh
Sum of electronic and thermal Enthalpies -1383.167340 Eh
Sum of electronic and thermal Free Energies -1383.228457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4048 4.2340 -0.9799 14.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5449 -88.4068 -102.8235 15.5216 -0.2163 3.8792

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