GENERAL INFO

Title: 000178512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 6 O 3 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: -1459.47001121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8397 -2.7957 3.1769 4.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2372 -139.2633 -144.8301 3.1208 -8.6021 -0.3736

JOB |

Energies

Energy Value Units
SCF Done: -1459.46996846 Eh
Zero-point correction 0.358770 Eh
Thermal correction to Energy 0.385060 Eh
Thermal correction to Enthalpy 0.386004 Eh
Thermal correction to Gibbs Free Energy 0.297361 Eh
Sum of electronic and zero-point Energies -1459.111199 Eh
Sum of electronic and thermal Energies -1459.084908 Eh
Sum of electronic and thermal Enthalpies -1459.083964 Eh
Sum of electronic and thermal Free Energies -1459.172608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0570 0.6202 3.4008 4.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4172 -134.2440 -141.2896 3.7323 -5.3304 -9.2956

Report data Creative Commons License
This HTML file Creative Commons License