GENERAL INFO

Title: 000128486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 6 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: -1116.15958653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9652 2.3929 0.3578 5.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9685 -109.9395 -110.1006 4.7197 -3.0248 -4.4183

JOB |

Energies

Energy Value Units
SCF Done: -1116.15955381 Eh
Zero-point correction 0.261453 Eh
Thermal correction to Energy 0.280916 Eh
Thermal correction to Enthalpy 0.281860 Eh
Thermal correction to Gibbs Free Energy 0.209240 Eh
Sum of electronic and zero-point Energies -1115.898101 Eh
Sum of electronic and thermal Energies -1115.878638 Eh
Sum of electronic and thermal Enthalpies -1115.877694 Eh
Sum of electronic and thermal Free Energies -1115.950314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8522 2.5428 0.7081 5.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4561 -108.5775 -110.8869 3.5607 -2.7131 -4.3243

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