GENERAL INFO

Title: 000234984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O3S
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: -1363.67601199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6074 -0.8701 0.8097 2.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4127 -138.1766 -132.4224 13.5881 -10.5209 3.2717

JOB |

Energies

Energy Value Units
SCF Done: -1363.67602960 Eh
Zero-point correction 0.296537 Eh
Thermal correction to Energy 0.316904 Eh
Thermal correction to Enthalpy 0.317848 Eh
Thermal correction to Gibbs Free Energy 0.245778 Eh
Sum of electronic and zero-point Energies -1363.379492 Eh
Sum of electronic and thermal Energies -1363.359126 Eh
Sum of electronic and thermal Enthalpies -1363.358182 Eh
Sum of electronic and thermal Free Energies -1363.430252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5424 -0.9802 0.8880 2.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8161 -139.4037 -132.8770 11.9309 -9.8882 4.2079

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