GENERAL INFO

Title: 000214689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11N5O2S
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: -1018.28623499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6446 0.3303 1.5243 7.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0632 -85.2383 -92.4997 -1.6084 2.4809 -1.7989

JOB |

Energies

Energy Value Units
SCF Done: -1018.28618037 Eh
Zero-point correction 0.178093 Eh
Thermal correction to Energy 0.192942 Eh
Thermal correction to Enthalpy 0.193886 Eh
Thermal correction to Gibbs Free Energy 0.134061 Eh
Sum of electronic and zero-point Energies -1018.108087 Eh
Sum of electronic and thermal Energies -1018.093239 Eh
Sum of electronic and thermal Enthalpies -1018.092295 Eh
Sum of electronic and thermal Free Energies -1018.152120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6461 -1.3546 -0.7607 7.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4219 -89.7636 -87.5098 0.2390 -2.4441 -3.7850

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