GENERAL INFO

Title: 000178122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 5 O 1 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: -1177.66682347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9928 4.4590 -1.2275 5.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7510 -123.9163 -110.8269 20.7505 -5.4164 -2.7649

JOB |

Energies

Energy Value Units
SCF Done: -1177.66679924 Eh
Zero-point correction 0.324006 Eh
Thermal correction to Energy 0.343715 Eh
Thermal correction to Enthalpy 0.344659 Eh
Thermal correction to Gibbs Free Energy 0.272750 Eh
Sum of electronic and zero-point Energies -1177.342793 Eh
Sum of electronic and thermal Energies -1177.323084 Eh
Sum of electronic and thermal Enthalpies -1177.322140 Eh
Sum of electronic and thermal Free Energies -1177.394049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7424 -4.0234 2.9363 5.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2434 -140.2772 -115.0684 -3.3406 9.1583 13.3415

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