GENERAL INFO

Title: 000270778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O6S
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: -1689.46082693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9625 -2.6565 3.2360 5.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3247 -134.0453 -185.2437 3.9121 17.8035 -6.8741

JOB |

Energies

Energy Value Units
SCF Done: -1689.46072671 Eh
Zero-point correction 0.293938 Eh
Thermal correction to Energy 0.319144 Eh
Thermal correction to Enthalpy 0.320088 Eh
Thermal correction to Gibbs Free Energy 0.234358 Eh
Sum of electronic and zero-point Energies -1689.166789 Eh
Sum of electronic and thermal Energies -1689.141583 Eh
Sum of electronic and thermal Enthalpies -1689.140638 Eh
Sum of electronic and thermal Free Energies -1689.226369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8070 4.0832 -1.3265 5.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6692 -138.2037 -174.3829 15.1068 -12.5123 9.7691

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