GENERAL INFO

Title: 000222717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O3S
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: -1407.74738642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0362 1.3959 2.2976 2.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0838 -151.3532 -148.8032 21.5189 -3.3706 -8.7679

JOB |

Energies

Energy Value Units
SCF Done: -1407.74735314 Eh
Zero-point correction 0.329845 Eh
Thermal correction to Energy 0.351328 Eh
Thermal correction to Enthalpy 0.352273 Eh
Thermal correction to Gibbs Free Energy 0.277322 Eh
Sum of electronic and zero-point Energies -1407.417508 Eh
Sum of electronic and thermal Energies -1407.396025 Eh
Sum of electronic and thermal Enthalpies -1407.395081 Eh
Sum of electronic and thermal Free Energies -1407.470031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4408 -2.1135 -1.9092 2.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5633 -147.1232 -145.4691 -22.3957 6.9263 -6.8169

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