GENERAL INFO

Title: 000273357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N4O2S
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: -1503.22049591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8674 3.2494 -1.6371 6.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3754 -161.4358 -168.9398 -13.9704 10.2621 1.6113

JOB |

Energies

Energy Value Units
SCF Done: -1503.22047301 Eh
Zero-point correction 0.379324 Eh
Thermal correction to Energy 0.405547 Eh
Thermal correction to Enthalpy 0.406491 Eh
Thermal correction to Gibbs Free Energy 0.318216 Eh
Sum of electronic and zero-point Energies -1502.841149 Eh
Sum of electronic and thermal Energies -1502.814926 Eh
Sum of electronic and thermal Enthalpies -1502.813982 Eh
Sum of electronic and thermal Free Energies -1502.902257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5754 3.6180 1.7056 6.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5705 -163.6843 -162.1630 -19.6469 -5.4505 4.6874

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