GENERAL INFO

Title: 000252370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3S
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: -1218.48458251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6153 4.0664 3.9693 5.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0985 -117.7009 -123.5296 -1.4889 6.0033 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1218.48453926 Eh
Zero-point correction 0.236340 Eh
Thermal correction to Energy 0.254857 Eh
Thermal correction to Enthalpy 0.255801 Eh
Thermal correction to Gibbs Free Energy 0.186647 Eh
Sum of electronic and zero-point Energies -1218.248199 Eh
Sum of electronic and thermal Energies -1218.229682 Eh
Sum of electronic and thermal Enthalpies -1218.228738 Eh
Sum of electronic and thermal Free Energies -1218.297893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3513 -2.0593 -5.1569 5.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6725 -118.7449 -122.0260 -4.5448 -5.3420 2.8924

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