GENERAL INFO

Title: 000265574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O3S
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: -1285.16048259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6662 -0.9518 -0.0695 1.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8394 -119.1825 -119.5350 2.0081 7.6034 0.2708

JOB |

Energies

Energy Value Units
SCF Done: -1285.16050508 Eh
Zero-point correction 0.238702 Eh
Thermal correction to Energy 0.256372 Eh
Thermal correction to Enthalpy 0.257316 Eh
Thermal correction to Gibbs Free Energy 0.192351 Eh
Sum of electronic and zero-point Energies -1284.921803 Eh
Sum of electronic and thermal Energies -1284.904133 Eh
Sum of electronic and thermal Enthalpies -1284.903189 Eh
Sum of electronic and thermal Free Energies -1284.968154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6728 -0.4846 0.8162 1.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6857 -120.0724 -119.5415 4.3800 5.7415 -0.5108

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