GENERAL INFO

Title: 000210808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3OS
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: -1219.39794881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2972 -3.6603 3.5680 5.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0748 -120.8560 -125.3304 -6.9736 12.3631 -0.6391

JOB |

Energies

Energy Value Units
SCF Done: -1219.39796352 Eh
Zero-point correction 0.313981 Eh
Thermal correction to Energy 0.335163 Eh
Thermal correction to Enthalpy 0.336107 Eh
Thermal correction to Gibbs Free Energy 0.262815 Eh
Sum of electronic and zero-point Energies -1219.083983 Eh
Sum of electronic and thermal Energies -1219.062801 Eh
Sum of electronic and thermal Enthalpies -1219.061857 Eh
Sum of electronic and thermal Free Energies -1219.135149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4791 3.9719 3.0797 5.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5631 -120.5629 -127.8024 -7.5310 -9.2313 -0.8225

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