GENERAL INFO

Title: 000055312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 3 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: -1259.07003471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1288 1.6300 -0.0182 1.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3312 -119.0564 -127.9184 -4.9910 5.4344 -2.4015

JOB |

Energies

Energy Value Units
SCF Done: -1259.07003500 Eh
Zero-point correction 0.293483 Eh
Thermal correction to Energy 0.311727 Eh
Thermal correction to Enthalpy 0.312671 Eh
Thermal correction to Gibbs Free Energy 0.244480 Eh
Sum of electronic and zero-point Energies -1258.776552 Eh
Sum of electronic and thermal Energies -1258.758308 Eh
Sum of electronic and thermal Enthalpies -1258.757364 Eh
Sum of electronic and thermal Free Energies -1258.825555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1891 1.5864 0.0228 1.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6222 -119.0195 -128.0174 -5.0076 5.2363 -2.3824

Report data Creative Commons License
This HTML file Creative Commons License