GENERAL INFO

Title: 000087657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 2 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: -1105.27588108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3585 7.3128 1.3986 7.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7630 -118.0848 -100.5696 8.5571 3.9968 -1.9709

JOB |

Energies

Energy Value Units
SCF Done: -1105.27588234 Eh
Zero-point correction 0.227733 Eh
Thermal correction to Energy 0.244057 Eh
Thermal correction to Enthalpy 0.245001 Eh
Thermal correction to Gibbs Free Energy 0.182436 Eh
Sum of electronic and zero-point Energies -1105.048149 Eh
Sum of electronic and thermal Energies -1105.031826 Eh
Sum of electronic and thermal Enthalpies -1105.030882 Eh
Sum of electronic and thermal Free Energies -1105.093446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4762 -7.3029 1.4149 7.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0683 -115.5981 -100.4975 8.1783 -3.9313 1.7859

Report data Creative Commons License
This HTML file Creative Commons License