GENERAL INFO

Title: 000296238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O4S
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: -1438.84602857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1119 6.3101 -3.6715 8.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2697 -147.1075 -152.7789 -3.7021 -5.9524 7.0416

JOB |

Energies

Energy Value Units
SCF Done: -1438.84608809 Eh
Zero-point correction 0.301025 Eh
Thermal correction to Energy 0.321870 Eh
Thermal correction to Enthalpy 0.322814 Eh
Thermal correction to Gibbs Free Energy 0.250300 Eh
Sum of electronic and zero-point Energies -1438.545063 Eh
Sum of electronic and thermal Energies -1438.524218 Eh
Sum of electronic and thermal Enthalpies -1438.523274 Eh
Sum of electronic and thermal Free Energies -1438.595788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9049 -6.4520 -3.7072 8.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2848 -153.1949 -143.7484 10.2093 -2.9975 -3.0345

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