GENERAL INFO

Title: 000279498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4O3S
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: -1076.28081053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9540 -1.5800 3.0604 6.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4108 -77.1285 -91.2568 8.2100 -13.2196 6.4428

JOB |

Energies

Energy Value Units
SCF Done: -1076.28082499 Eh
Zero-point correction 0.173178 Eh
Thermal correction to Energy 0.188651 Eh
Thermal correction to Enthalpy 0.189595 Eh
Thermal correction to Gibbs Free Energy 0.129861 Eh
Sum of electronic and zero-point Energies -1076.107647 Eh
Sum of electronic and thermal Energies -1076.092174 Eh
Sum of electronic and thermal Enthalpies -1076.091230 Eh
Sum of electronic and thermal Free Energies -1076.150964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9177 1.1163 3.3239 6.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1184 -75.5751 -92.5617 6.3252 13.2675 -4.0905

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