GENERAL INFO

Title: 000127581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 4 S 2
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: -1599.87320138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1987 1.5416 -3.6061 4.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6109 -152.8727 -131.7923 -8.1359 28.7642 11.0624

JOB |

Energies

Energy Value Units
SCF Done: -1599.87323569 Eh
Zero-point correction 0.372758 Eh
Thermal correction to Energy 0.396468 Eh
Thermal correction to Enthalpy 0.397412 Eh
Thermal correction to Gibbs Free Energy 0.312710 Eh
Sum of electronic and zero-point Energies -1599.500478 Eh
Sum of electronic and thermal Energies -1599.476768 Eh
Sum of electronic and thermal Enthalpies -1599.475824 Eh
Sum of electronic and thermal Free Energies -1599.560526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0587 1.4507 -3.7247 4.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3991 -152.3638 -136.0348 -7.9136 31.0942 10.3576

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