GENERAL INFO

Title: 000075447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2 O 5 S 1
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: -1614.40702020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4108 4.6516 -1.6040 5.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0472 -159.2822 -164.6999 -24.4740 10.8036 11.9577

JOB |

Energies

Energy Value Units
SCF Done: -1614.40699224 Eh
Zero-point correction 0.292218 Eh
Thermal correction to Energy 0.315334 Eh
Thermal correction to Enthalpy 0.316279 Eh
Thermal correction to Gibbs Free Energy 0.238948 Eh
Sum of electronic and zero-point Energies -1614.114775 Eh
Sum of electronic and thermal Energies -1614.091658 Eh
Sum of electronic and thermal Enthalpies -1614.090714 Eh
Sum of electronic and thermal Free Energies -1614.168044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1736 4.8177 1.4444 5.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7189 -156.5397 -163.5661 24.8544 10.2318 -11.2207

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