GENERAL INFO

Title: 000134010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 5 O 2 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: -1405.15464017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7636 -0.4361 5.8088 6.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4788 -161.4293 -144.8353 33.1601 -19.0226 5.4100

JOB |

Energies

Energy Value Units
SCF Done: -1405.15457269 Eh
Zero-point correction 0.355764 Eh
Thermal correction to Energy 0.378519 Eh
Thermal correction to Enthalpy 0.379463 Eh
Thermal correction to Gibbs Free Energy 0.298163 Eh
Sum of electronic and zero-point Energies -1404.798809 Eh
Sum of electronic and thermal Energies -1404.776054 Eh
Sum of electronic and thermal Enthalpies -1404.775110 Eh
Sum of electronic and thermal Free Energies -1404.856409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7373 0.7186 -5.7937 6.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9715 -158.8794 -148.0135 -28.7392 -22.9650 -8.9209

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