GENERAL INFO

Title: 000269582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO4S
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: -1369.77161812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8444 4.6383 6.4576 8.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5492 -136.3060 -140.5247 -11.6446 -13.7706 -6.1057

JOB |

Energies

Energy Value Units
SCF Done: -1369.77163753 Eh
Zero-point correction 0.254505 Eh
Thermal correction to Energy 0.274138 Eh
Thermal correction to Enthalpy 0.275082 Eh
Thermal correction to Gibbs Free Energy 0.205459 Eh
Sum of electronic and zero-point Energies -1369.517132 Eh
Sum of electronic and thermal Energies -1369.497500 Eh
Sum of electronic and thermal Enthalpies -1369.496555 Eh
Sum of electronic and thermal Free Energies -1369.566178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9067 5.0805 -6.0972 8.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8714 -137.2321 -138.0440 -7.9058 15.7537 6.0433

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