GENERAL INFO

Title: 000125650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 4 O 3 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: -1426.13235282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0576 -3.3580 -2.2539 7.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3243 -118.9834 -150.4283 -5.2326 -10.5407 1.8350

JOB |

Energies

Energy Value Units
SCF Done: -1426.13237512 Eh
Zero-point correction 0.362361 Eh
Thermal correction to Energy 0.385176 Eh
Thermal correction to Enthalpy 0.386120 Eh
Thermal correction to Gibbs Free Energy 0.308478 Eh
Sum of electronic and zero-point Energies -1425.770015 Eh
Sum of electronic and thermal Energies -1425.747199 Eh
Sum of electronic and thermal Enthalpies -1425.746255 Eh
Sum of electronic and thermal Free Energies -1425.823898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5374 3.8198 2.7928 7.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5424 -120.0596 -148.6520 -1.9356 9.1707 4.9659

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