GENERAL INFO

Title: 000019703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1498.98864330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2650 6.0750 2.8613 7.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9660 -148.2941 -150.8256 25.9061 -24.5977 1.6726

JOB |

Energies

Energy Value Units
SCF Done: -1498.98861621 Eh
Zero-point correction 0.252664 Eh
Thermal correction to Energy 0.274186 Eh
Thermal correction to Enthalpy 0.275131 Eh
Thermal correction to Gibbs Free Energy 0.199808 Eh
Sum of electronic and zero-point Energies -1498.735953 Eh
Sum of electronic and thermal Energies -1498.714430 Eh
Sum of electronic and thermal Enthalpies -1498.713486 Eh
Sum of electronic and thermal Free Energies -1498.788808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1312 6.1520 2.8461 7.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5543 -147.5368 -151.3703 28.2050 -23.6648 1.2934

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