GENERAL INFO

Title: 000005696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 3 O 14 S 3
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: -3062.89951688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0506 -0.2302 -5.3848 5.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.9200 -261.1990 -246.7374 -4.1576 11.9559 3.2015

JOB |

Energies

Energy Value Units
SCF Done: -3062.89951679 Eh
Zero-point correction 0.282105 Eh
Thermal correction to Energy 0.318552 Eh
Thermal correction to Enthalpy 0.319496 Eh
Thermal correction to Gibbs Free Energy 0.210380 Eh
Sum of electronic and zero-point Energies -3062.617412 Eh
Sum of electronic and thermal Energies -3062.580964 Eh
Sum of electronic and thermal Enthalpies -3062.580020 Eh
Sum of electronic and thermal Free Energies -3062.689137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1219 0.1772 5.3858 5.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.8696 -261.0659 -247.0946 3.9607 -10.2968 3.3371

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