GENERAL INFO

Title: 000124843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 2 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: -1249.31273815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5018 0.3399 0.7640 4.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3334 -119.6468 -120.0070 -5.2760 2.2551 -3.0020

JOB |

Energies

Energy Value Units
SCF Done: -1249.31274778 Eh
Zero-point correction 0.265048 Eh
Thermal correction to Energy 0.283373 Eh
Thermal correction to Enthalpy 0.284317 Eh
Thermal correction to Gibbs Free Energy 0.216700 Eh
Sum of electronic and zero-point Energies -1249.047700 Eh
Sum of electronic and thermal Energies -1249.029375 Eh
Sum of electronic and thermal Enthalpies -1249.028431 Eh
Sum of electronic and thermal Free Energies -1249.096047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4717 0.3331 0.9286 4.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3972 -119.5177 -120.0622 -5.4555 1.5939 -2.7504

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