GENERAL INFO

Title: 000207030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 3 O 2 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: -1346.38094680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1466 -0.0817 -1.9402 1.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3756 -96.0704 -86.3012 -10.6562 1.9585 -2.4808

JOB |

Energies

Energy Value Units
SCF Done: -1346.38099740 Eh
Zero-point correction 0.202720 Eh
Thermal correction to Energy 0.217933 Eh
Thermal correction to Enthalpy 0.218878 Eh
Thermal correction to Gibbs Free Energy 0.158109 Eh
Sum of electronic and zero-point Energies -1346.178277 Eh
Sum of electronic and thermal Energies -1346.163064 Eh
Sum of electronic and thermal Enthalpies -1346.162120 Eh
Sum of electronic and thermal Free Energies -1346.222888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0344 1.7180 0.9168 1.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1923 -91.6848 -89.2680 5.2900 -8.4683 5.2936

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