GENERAL INFO

Title: 000080708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 8 S 2
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: -2106.21915708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7751 5.3137 0.2083 8.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1615 -186.3925 -183.7861 12.3129 -2.0460 12.6228

JOB |

Energies

Energy Value Units
SCF Done: -2106.21913251 Eh
Zero-point correction 0.274239 Eh
Thermal correction to Energy 0.301311 Eh
Thermal correction to Enthalpy 0.302255 Eh
Thermal correction to Gibbs Free Energy 0.215186 Eh
Sum of electronic and zero-point Energies -2105.944894 Eh
Sum of electronic and thermal Energies -2105.917821 Eh
Sum of electronic and thermal Enthalpies -2105.916877 Eh
Sum of electronic and thermal Free Energies -2106.003946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7548 -5.3432 -0.0480 8.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0069 -185.1560 -185.0321 14.2524 2.8258 -12.5922

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