GENERAL INFO

Title: 000001763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 6 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: -1418.94013284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8717 1.3747 -2.5996 3.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2593 -132.3719 -130.8056 0.4505 -8.4296 7.2454

JOB |

Energies

Energy Value Units
SCF Done: -1418.94014387 Eh
Zero-point correction 0.312751 Eh
Thermal correction to Energy 0.334962 Eh
Thermal correction to Enthalpy 0.335906 Eh
Thermal correction to Gibbs Free Energy 0.257039 Eh
Sum of electronic and zero-point Energies -1418.627393 Eh
Sum of electronic and thermal Energies -1418.605182 Eh
Sum of electronic and thermal Enthalpies -1418.604238 Eh
Sum of electronic and thermal Free Energies -1418.683105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7029 -0.9958 2.8149 3.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1810 -130.3084 -131.3613 0.8980 8.0249 7.4370

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