GENERAL INFO

Title: 000229222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141756
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: -1368.25990548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7961 6.8134 -1.8771 7.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7816 -140.3588 -119.0182 31.5257 -25.0704 -8.3571

JOB |

Energies

Energy Value Units
SCF Done: -1368.25992499 Eh
Zero-point correction 0.296726 Eh
Thermal correction to Energy 0.319195 Eh
Thermal correction to Enthalpy 0.320139 Eh
Thermal correction to Gibbs Free Energy 0.241812 Eh
Sum of electronic and zero-point Energies -1367.963199 Eh
Sum of electronic and thermal Energies -1367.940730 Eh
Sum of electronic and thermal Enthalpies -1367.939786 Eh
Sum of electronic and thermal Free Energies -1368.018113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9998 5.6800 -4.4618 7.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2736 -130.5461 -141.7899 -30.3241 13.3381 8.0230

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