GENERAL INFO

Title: 000173413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105642
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: -1425.94083396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5747 -1.2305 -3.5904 9.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0662 -122.9326 -153.1217 -2.9271 -32.4066 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1425.94080020 Eh
Zero-point correction 0.356886 Eh
Thermal correction to Energy 0.382315 Eh
Thermal correction to Enthalpy 0.383259 Eh
Thermal correction to Gibbs Free Energy 0.297675 Eh
Sum of electronic and zero-point Energies -1425.583914 Eh
Sum of electronic and thermal Energies -1425.558486 Eh
Sum of electronic and thermal Enthalpies -1425.557541 Eh
Sum of electronic and thermal Free Energies -1425.643126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3825 3.1973 2.7263 9.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1778 -129.1485 -147.8830 21.2585 26.5252 -8.1402

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