GENERAL INFO

Title: 000282868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N4O5S
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: -1729.59602550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5705 1.5011 1.2169 11.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7817 -193.9849 -209.7251 -1.4233 6.4701 -7.0709

JOB |

Energies

Energy Value Units
SCF Done: -1729.59592367 Eh
Zero-point correction 0.412051 Eh
Thermal correction to Energy 0.441032 Eh
Thermal correction to Enthalpy 0.441976 Eh
Thermal correction to Gibbs Free Energy 0.347407 Eh
Sum of electronic and zero-point Energies -1729.183873 Eh
Sum of electronic and thermal Energies -1729.154892 Eh
Sum of electronic and thermal Enthalpies -1729.153948 Eh
Sum of electronic and thermal Free Energies -1729.248516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5500 1.7742 -1.0334 11.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1874 -202.6954 -199.5425 9.1975 1.6316 10.9610

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