GENERAL INFO

Title: 000239918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N3O3S
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: -1525.29854128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0042 2.5524 1.6720 3.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4881 -156.7610 -173.6621 -12.2878 2.1433 -4.3176

JOB |

Energies

Energy Value Units
SCF Done: -1525.29850455 Eh
Zero-point correction 0.409669 Eh
Thermal correction to Energy 0.436325 Eh
Thermal correction to Enthalpy 0.437269 Eh
Thermal correction to Gibbs Free Energy 0.350901 Eh
Sum of electronic and zero-point Energies -1524.888836 Eh
Sum of electronic and thermal Energies -1524.862180 Eh
Sum of electronic and thermal Enthalpies -1524.861236 Eh
Sum of electronic and thermal Free Energies -1524.947603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1694 2.2875 -1.8399 3.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9238 -158.0814 -173.4880 10.0460 0.5901 2.6178

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