GENERAL INFO

Title: 000261452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N4O2S
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: -1196.15488173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6953 0.8987 -3.3067 8.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8636 -113.9430 -119.6437 6.0000 -15.5616 3.1596

JOB |

Energies

Energy Value Units
SCF Done: -1196.15483596 Eh
Zero-point correction 0.284394 Eh
Thermal correction to Energy 0.303348 Eh
Thermal correction to Enthalpy 0.304292 Eh
Thermal correction to Gibbs Free Energy 0.236440 Eh
Sum of electronic and zero-point Energies -1195.870442 Eh
Sum of electronic and thermal Energies -1195.851488 Eh
Sum of electronic and thermal Enthalpies -1195.850544 Eh
Sum of electronic and thermal Free Energies -1195.918396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6618 -1.5920 3.1166 8.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7841 -114.9987 -119.0711 -6.6222 14.3032 3.9215

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