GENERAL INFO

Title: 000217025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125833
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: -1196.18094722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3755 1.5282 3.7595 6.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8145 -114.2064 -121.9865 -3.1540 22.7343 -0.0330

JOB |

Energies

Energy Value Units
SCF Done: -1196.18084796 Eh
Zero-point correction 0.288705 Eh
Thermal correction to Energy 0.306801 Eh
Thermal correction to Enthalpy 0.307745 Eh
Thermal correction to Gibbs Free Energy 0.241804 Eh
Sum of electronic and zero-point Energies -1195.892143 Eh
Sum of electronic and thermal Energies -1195.874047 Eh
Sum of electronic and thermal Enthalpies -1195.873103 Eh
Sum of electronic and thermal Free Energies -1195.939044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4152 0.8612 3.9116 6.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8832 -114.6768 -121.8874 -6.1630 21.9581 1.2146

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