GENERAL INFO

Title: 000223620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO4S
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: -1331.69114195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6203 -1.2842 5.7346 6.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9203 -125.7544 -138.9424 9.6963 -5.4585 4.2715

JOB |

Energies

Energy Value Units
SCF Done: -1331.69112544 Eh
Zero-point correction 0.249042 Eh
Thermal correction to Energy 0.267145 Eh
Thermal correction to Enthalpy 0.268089 Eh
Thermal correction to Gibbs Free Energy 0.203185 Eh
Sum of electronic and zero-point Energies -1331.442083 Eh
Sum of electronic and thermal Energies -1331.423981 Eh
Sum of electronic and thermal Enthalpies -1331.423037 Eh
Sum of electronic and thermal Free Energies -1331.487941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8502 -0.8686 -5.6623 6.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9929 -122.3783 -136.8878 -12.5179 -5.7440 -3.4503

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