GENERAL INFO

Title: 000261232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O2S
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: -1331.33820492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3946 2.2443 0.1422 2.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7975 -141.8555 -134.0782 -3.6227 -6.1745 -2.7107

JOB |

Energies

Energy Value Units
SCF Done: -1331.33820159 Eh
Zero-point correction 0.301389 Eh
Thermal correction to Energy 0.322890 Eh
Thermal correction to Enthalpy 0.323834 Eh
Thermal correction to Gibbs Free Energy 0.244072 Eh
Sum of electronic and zero-point Energies -1331.036813 Eh
Sum of electronic and thermal Energies -1331.015312 Eh
Sum of electronic and thermal Enthalpies -1331.014368 Eh
Sum of electronic and thermal Free Energies -1331.094130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3978 2.2449 0.1213 2.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5480 -141.3507 -134.1507 -3.3047 -5.8606 -2.6337

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