GENERAL INFO

Title: 000257337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O4S
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: -1422.63246272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4635 -2.9488 0.7874 7.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8492 -125.2892 -137.6547 -22.9802 4.1009 4.7013

JOB |

Energies

Energy Value Units
SCF Done: -1422.63248989 Eh
Zero-point correction 0.310141 Eh
Thermal correction to Energy 0.332430 Eh
Thermal correction to Enthalpy 0.333374 Eh
Thermal correction to Gibbs Free Energy 0.255914 Eh
Sum of electronic and zero-point Energies -1422.322349 Eh
Sum of electronic and thermal Energies -1422.300060 Eh
Sum of electronic and thermal Enthalpies -1422.299116 Eh
Sum of electronic and thermal Free Energies -1422.376576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4524 4.6151 0.2489 7.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4562 -136.1876 -135.9174 -14.1636 0.9563 -5.7216

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