GENERAL INFO

Title: 000065756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 O 3 S 1
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: -1362.31606505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0003 -4.4439 -5.1740 6.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4566 -110.0543 -134.2771 -25.4150 -9.4982 -8.6043

JOB |

Energies

Energy Value Units
SCF Done: -1362.31607670 Eh
Zero-point correction 0.268195 Eh
Thermal correction to Energy 0.290165 Eh
Thermal correction to Enthalpy 0.291110 Eh
Thermal correction to Gibbs Free Energy 0.214071 Eh
Sum of electronic and zero-point Energies -1362.047882 Eh
Sum of electronic and thermal Energies -1362.025911 Eh
Sum of electronic and thermal Enthalpies -1362.024967 Eh
Sum of electronic and thermal Free Energies -1362.102005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9803 -4.8134 -4.8362 6.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9028 -109.0547 -132.1450 -26.3259 -5.7927 -10.5093

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