GENERAL INFO

Title: 000223609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4O2S
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: -1001.12139784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7427 -4.2440 -2.9472 6.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4290 -87.7676 -82.1547 -8.3931 -4.1691 1.8832

JOB |

Energies

Energy Value Units
SCF Done: -1001.12144865 Eh
Zero-point correction 0.168181 Eh
Thermal correction to Energy 0.182350 Eh
Thermal correction to Enthalpy 0.183295 Eh
Thermal correction to Gibbs Free Energy 0.126327 Eh
Sum of electronic and zero-point Energies -1000.953267 Eh
Sum of electronic and thermal Energies -1000.939098 Eh
Sum of electronic and thermal Enthalpies -1000.938154 Eh
Sum of electronic and thermal Free Energies -1000.995121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6671 4.5077 -2.6338 6.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5692 -81.5244 -88.4414 5.4683 -6.5045 1.0274

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