GENERAL INFO

Title: 000035688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 O 6 S 4
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: -2956.95792799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0006 -2.7430 2.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.8311 -195.8031 -223.2346 30.6618 -0.0014 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -2956.95793059 Eh
Zero-point correction 0.343657 Eh
Thermal correction to Energy 0.377281 Eh
Thermal correction to Enthalpy 0.378226 Eh
Thermal correction to Gibbs Free Energy 0.274186 Eh
Sum of electronic and zero-point Energies -2956.614274 Eh
Sum of electronic and thermal Energies -2956.580649 Eh
Sum of electronic and thermal Enthalpies -2956.579705 Eh
Sum of electronic and thermal Free Energies -2956.683745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0006 2.7430 2.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.8885 -194.7427 -223.5116 -28.6393 0.0013 -0.0021

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