GENERAL INFO

Title: 000225408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134658
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: -1219.36690997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4756 0.2232 -1.2178 1.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9907 -114.3095 -130.4543 9.6556 3.2257 -3.0470

JOB |

Energies

Energy Value Units
SCF Done: -1219.36696903 Eh
Zero-point correction 0.313364 Eh
Thermal correction to Energy 0.334372 Eh
Thermal correction to Enthalpy 0.335316 Eh
Thermal correction to Gibbs Free Energy 0.261114 Eh
Sum of electronic and zero-point Energies -1219.053605 Eh
Sum of electronic and thermal Energies -1219.032597 Eh
Sum of electronic and thermal Enthalpies -1219.031653 Eh
Sum of electronic and thermal Free Energies -1219.105855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4845 -0.1812 -1.2209 1.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4490 -113.9169 -130.2248 9.8606 -2.6273 3.4366

Report data Creative Commons License
This HTML file Creative Commons License