GENERAL INFO

Title: 000096608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 4 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: -1352.24576528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1959 -1.2587 0.0727 6.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1428 -144.0750 -139.6205 6.9445 0.0954 -0.1372

JOB |

Energies

Energy Value Units
SCF Done: -1352.24578556 Eh
Zero-point correction 0.380356 Eh
Thermal correction to Energy 0.405263 Eh
Thermal correction to Enthalpy 0.406208 Eh
Thermal correction to Gibbs Free Energy 0.322033 Eh
Sum of electronic and zero-point Energies -1351.865430 Eh
Sum of electronic and thermal Energies -1351.840522 Eh
Sum of electronic and thermal Enthalpies -1351.839578 Eh
Sum of electronic and thermal Free Energies -1351.923752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1894 -1.2917 -0.0386 6.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1732 -144.3653 -139.6281 -7.9282 0.2850 0.2370

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