GENERAL INFO

Title: 000008574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 6 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: -1575.36609498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5182 -4.3267 -1.6571 8.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7777 -150.7287 -153.5760 -14.4271 -29.3200 -2.2917

JOB |

Energies

Energy Value Units
SCF Done: -1575.36611685 Eh
Zero-point correction 0.277797 Eh
Thermal correction to Energy 0.301700 Eh
Thermal correction to Enthalpy 0.302644 Eh
Thermal correction to Gibbs Free Energy 0.221076 Eh
Sum of electronic and zero-point Energies -1575.088320 Eh
Sum of electronic and thermal Energies -1575.064417 Eh
Sum of electronic and thermal Enthalpies -1575.063473 Eh
Sum of electronic and thermal Free Energies -1575.145041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4196 3.5337 3.2329 8.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9043 -150.1654 -155.5905 3.4053 28.9830 -0.6187

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