GENERAL INFO

Title: 000091944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -1294.25167353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8412 1.5454 1.9884 2.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8354 -123.0442 -133.9490 9.0177 -1.7091 1.6847

JOB |

Energies

Energy Value Units
SCF Done: -1294.25145722 Eh
Zero-point correction 0.385920 Eh
Thermal correction to Energy 0.409804 Eh
Thermal correction to Enthalpy 0.410748 Eh
Thermal correction to Gibbs Free Energy 0.330390 Eh
Sum of electronic and zero-point Energies -1293.865537 Eh
Sum of electronic and thermal Energies -1293.841653 Eh
Sum of electronic and thermal Enthalpies -1293.840709 Eh
Sum of electronic and thermal Free Energies -1293.921068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9140 1.8200 1.7037 2.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0672 -121.7568 -134.4301 8.4466 -2.9330 0.1817

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