GENERAL INFO

Title: 000296398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N5O3S
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: -1362.39657943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6135 1.3717 1.2022 3.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2646 -129.5238 -134.4693 -0.2315 -2.6496 -3.7068

JOB |

Energies

Energy Value Units
SCF Done: -1362.39662012 Eh
Zero-point correction 0.270419 Eh
Thermal correction to Energy 0.290577 Eh
Thermal correction to Enthalpy 0.291522 Eh
Thermal correction to Gibbs Free Energy 0.219315 Eh
Sum of electronic and zero-point Energies -1362.126201 Eh
Sum of electronic and thermal Energies -1362.106043 Eh
Sum of electronic and thermal Enthalpies -1362.105099 Eh
Sum of electronic and thermal Free Energies -1362.177305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6752 1.7030 -0.3158 3.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3474 -135.5293 -128.0244 -2.0166 -1.3560 -1.8476

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