GENERAL INFO

Title: 000095191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 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: -1044.88914663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3180 -4.3658 -0.0517 6.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5236 -95.8246 -104.5039 -21.5410 -0.2422 0.0148

JOB |

Energies

Energy Value Units
SCF Done: -1044.88915087 Eh
Zero-point correction 0.260114 Eh
Thermal correction to Energy 0.276524 Eh
Thermal correction to Enthalpy 0.277469 Eh
Thermal correction to Gibbs Free Energy 0.213018 Eh
Sum of electronic and zero-point Energies -1044.629037 Eh
Sum of electronic and thermal Energies -1044.612626 Eh
Sum of electronic and thermal Enthalpies -1044.611682 Eh
Sum of electronic and thermal Free Energies -1044.676133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2860 -4.3975 0.0004 6.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7902 -97.0369 -104.5034 23.4746 0.0113 -0.0087

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