GENERAL INFO

Title: 000199133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1208.83894011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1803 0.0488 0.0344 1.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4879 -116.0346 -110.7310 10.5634 -0.9469 -1.7475

JOB |

Energies

Energy Value Units
SCF Done: -1208.83886349 Eh
Zero-point correction 0.211567 Eh
Thermal correction to Energy 0.229349 Eh
Thermal correction to Enthalpy 0.230294 Eh
Thermal correction to Gibbs Free Energy 0.163831 Eh
Sum of electronic and zero-point Energies -1208.627296 Eh
Sum of electronic and thermal Energies -1208.609514 Eh
Sum of electronic and thermal Enthalpies -1208.608570 Eh
Sum of electronic and thermal Free Energies -1208.675033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1754 0.1107 0.0648 1.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1076 -115.5506 -110.0764 -8.8701 -0.0826 1.5323

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