GENERAL INFO

Title: 000083906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -1354.62500734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4866 -4.9028 -8.1456 10.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8979 -127.4413 -159.6391 9.2668 -0.6539 -2.4769

JOB |

Energies

Energy Value Units
SCF Done: -1354.62489028 Eh
Zero-point correction 0.428363 Eh
Thermal correction to Energy 0.451320 Eh
Thermal correction to Enthalpy 0.452264 Eh
Thermal correction to Gibbs Free Energy 0.374997 Eh
Sum of electronic and zero-point Energies -1354.196527 Eh
Sum of electronic and thermal Energies -1354.173570 Eh
Sum of electronic and thermal Enthalpies -1354.172626 Eh
Sum of electronic and thermal Free Energies -1354.249893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9116 4.2929 -8.6966 10.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6250 -127.9123 -161.3289 8.9145 2.0841 0.5707

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