GENERAL INFO

Title: 000286892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO5S
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: -1368.69182675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2726 -0.9998 -1.2565 4.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3940 -126.4765 -136.2819 10.1160 10.2595 -9.6122

JOB |

Energies

Energy Value Units
SCF Done: -1368.69183959 Eh
Zero-point correction 0.244014 Eh
Thermal correction to Energy 0.264596 Eh
Thermal correction to Enthalpy 0.265540 Eh
Thermal correction to Gibbs Free Energy 0.189368 Eh
Sum of electronic and zero-point Energies -1368.447826 Eh
Sum of electronic and thermal Energies -1368.427244 Eh
Sum of electronic and thermal Enthalpies -1368.426300 Eh
Sum of electronic and thermal Free Energies -1368.502472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2866 0.2957 -1.5369 4.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5562 -121.5745 -141.5568 5.7360 -13.2135 3.9434

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