GENERAL INFO

Title: 000112014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 4 O 12 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: -3008.39899635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0802 -0.6443 3.3399 5.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.1175 -222.1717 -267.3382 11.2950 4.6169 -8.2107

JOB |

Energies

Energy Value Units
SCF Done: -3008.39901088 Eh
Zero-point correction 0.337593 Eh
Thermal correction to Energy 0.375357 Eh
Thermal correction to Enthalpy 0.376302 Eh
Thermal correction to Gibbs Free Energy 0.260081 Eh
Sum of electronic and zero-point Energies -3008.061418 Eh
Sum of electronic and thermal Energies -3008.023653 Eh
Sum of electronic and thermal Enthalpies -3008.022709 Eh
Sum of electronic and thermal Free Energies -3008.138930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2776 3.1332 -0.3163 5.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.8311 -255.9892 -234.6937 0.9450 -14.2057 22.1454

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