GENERAL INFO

Title: 000179688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 4 S 1
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: -1334.25579239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3703 -2.9951 2.4712 5.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6282 -136.0345 -128.0728 4.2095 17.0093 -2.3263

JOB |

Energies

Energy Value Units
SCF Done: -1334.25579334 Eh
Zero-point correction 0.294163 Eh
Thermal correction to Energy 0.314138 Eh
Thermal correction to Enthalpy 0.315082 Eh
Thermal correction to Gibbs Free Energy 0.243688 Eh
Sum of electronic and zero-point Energies -1333.961630 Eh
Sum of electronic and thermal Energies -1333.941655 Eh
Sum of electronic and thermal Enthalpies -1333.940711 Eh
Sum of electronic and thermal Free Energies -1334.012105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4072 2.7754 -2.6547 5.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4098 -137.6908 -132.2139 -2.3011 -9.1933 -2.3924

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