GENERAL INFO

Title: 000231441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4S
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: -1044.87826193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1120 0.2770 0.0006 2.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7206 -107.5349 -104.5603 2.3922 0.0439 -0.0520

JOB |

Energies

Energy Value Units
SCF Done: -1044.87826278 Eh
Zero-point correction 0.260319 Eh
Thermal correction to Energy 0.276697 Eh
Thermal correction to Enthalpy 0.277641 Eh
Thermal correction to Gibbs Free Energy 0.213466 Eh
Sum of electronic and zero-point Energies -1044.617944 Eh
Sum of electronic and thermal Energies -1044.601566 Eh
Sum of electronic and thermal Enthalpies -1044.600622 Eh
Sum of electronic and thermal Free Energies -1044.664797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1123 0.2752 -0.0007 2.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9350 -107.4871 -104.5594 2.3095 -0.0100 -0.0031

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