GENERAL INFO

Title: 000013290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10129
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: -1177.72121347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1688 -5.1466 0.2083 5.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8630 -116.9221 -118.3765 -3.9850 1.1917 0.5719

JOB |

Energies

Energy Value Units
SCF Done: -1177.72120219 Eh
Zero-point correction 0.322600 Eh
Thermal correction to Energy 0.344424 Eh
Thermal correction to Enthalpy 0.345368 Eh
Thermal correction to Gibbs Free Energy 0.267703 Eh
Sum of electronic and zero-point Energies -1177.398602 Eh
Sum of electronic and thermal Energies -1177.376778 Eh
Sum of electronic and thermal Enthalpies -1177.375834 Eh
Sum of electronic and thermal Free Energies -1177.453499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4289 5.1359 0.0045 5.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4138 -116.1020 -118.3491 -3.3334 -0.7539 -0.2302

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