GENERAL INFO

Title: 000037579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25485
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: -1404.97948497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3155 -7.4372 -1.5406 7.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0530 -144.4995 -149.9555 27.8891 4.2523 -7.9788

JOB |

Energies

Energy Value Units
SCF Done: -1404.97945076 Eh
Zero-point correction 0.352737 Eh
Thermal correction to Energy 0.375232 Eh
Thermal correction to Enthalpy 0.376176 Eh
Thermal correction to Gibbs Free Energy 0.297813 Eh
Sum of electronic and zero-point Energies -1404.626714 Eh
Sum of electronic and thermal Energies -1404.604219 Eh
Sum of electronic and thermal Enthalpies -1404.603275 Eh
Sum of electronic and thermal Free Energies -1404.681638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2502 -7.5768 0.7511 7.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3406 -150.9691 -146.0372 32.0455 -3.5424 -4.9861

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