GENERAL INFO

Title: 000270227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O3S
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: -1368.31280805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2318 6.2099 -4.4063 8.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4833 -130.0688 -133.3164 15.3504 16.6552 11.2128

JOB |

Energies

Energy Value Units
SCF Done: -1368.31278398 Eh
Zero-point correction 0.298608 Eh
Thermal correction to Energy 0.320604 Eh
Thermal correction to Enthalpy 0.321548 Eh
Thermal correction to Gibbs Free Energy 0.243409 Eh
Sum of electronic and zero-point Energies -1368.014176 Eh
Sum of electronic and thermal Energies -1367.992180 Eh
Sum of electronic and thermal Enthalpies -1367.991235 Eh
Sum of electronic and thermal Free Energies -1368.069375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7649 7.9223 3.1644 8.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7196 -140.3963 -129.2130 -8.9264 21.6898 -2.8610

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