GENERAL INFO

Title: 000114583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 12 O 6 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: -2675.91325174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2985 -2.2707 -0.1253 2.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5655 -229.2539 -261.3584 -29.9202 -0.8285 -14.8178

JOB |

Energies

Energy Value Units
SCF Done: -2675.91326008 Eh
Zero-point correction 0.420158 Eh
Thermal correction to Energy 0.459480 Eh
Thermal correction to Enthalpy 0.460425 Eh
Thermal correction to Gibbs Free Energy 0.343089 Eh
Sum of electronic and zero-point Energies -2675.493102 Eh
Sum of electronic and thermal Energies -2675.453780 Eh
Sum of electronic and thermal Enthalpies -2675.452835 Eh
Sum of electronic and thermal Free Energies -2675.570171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3790 -2.2598 -0.1033 2.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8332 -227.2296 -261.0572 -33.5162 -0.6786 -15.2385

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