GENERAL INFO

Title: 000296246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O4S
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: -1360.24179742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9500 0.7307 1.1586 3.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0753 -118.7493 -136.2363 -0.6488 -0.2427 -7.9156

JOB |

Energies

Energy Value Units
SCF Done: -1360.24184082 Eh
Zero-point correction 0.241598 Eh
Thermal correction to Energy 0.260611 Eh
Thermal correction to Enthalpy 0.261555 Eh
Thermal correction to Gibbs Free Energy 0.193219 Eh
Sum of electronic and zero-point Energies -1360.000243 Eh
Sum of electronic and thermal Energies -1359.981230 Eh
Sum of electronic and thermal Enthalpies -1359.980285 Eh
Sum of electronic and thermal Free Energies -1360.048622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8329 1.5969 0.0160 3.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0023 -137.5444 -116.9265 3.0401 0.2718 5.3550

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