GENERAL INFO

Title: 000170013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -1180.42207701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3378 2.1930 -0.7865 6.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7697 -109.3724 -112.7877 9.1329 -11.3031 7.3546

JOB |

Energies

Energy Value Units
SCF Done: -1180.42207124 Eh
Zero-point correction 0.232098 Eh
Thermal correction to Energy 0.249664 Eh
Thermal correction to Enthalpy 0.250608 Eh
Thermal correction to Gibbs Free Energy 0.183847 Eh
Sum of electronic and zero-point Energies -1180.189973 Eh
Sum of electronic and thermal Energies -1180.172407 Eh
Sum of electronic and thermal Enthalpies -1180.171463 Eh
Sum of electronic and thermal Free Energies -1180.238225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3467 1.7734 1.4733 6.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2256 -105.7821 -116.8329 -4.6443 -13.0836 -5.7031

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