GENERAL INFO

Title: 000121002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 5 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: -1097.81694943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1754 2.2496 -0.7190 2.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9717 -92.1709 -109.5341 -3.8482 -11.9008 7.4931

JOB |

Energies

Energy Value Units
SCF Done: -1097.81690866 Eh
Zero-point correction 0.232919 Eh
Thermal correction to Energy 0.249037 Eh
Thermal correction to Enthalpy 0.249981 Eh
Thermal correction to Gibbs Free Energy 0.186389 Eh
Sum of electronic and zero-point Energies -1097.583989 Eh
Sum of electronic and thermal Energies -1097.567871 Eh
Sum of electronic and thermal Enthalpies -1097.566927 Eh
Sum of electronic and thermal Free Energies -1097.630520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1146 1.8416 1.4847 2.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7676 -89.7053 -112.6955 8.0678 -9.2301 0.0615

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