GENERAL INFO

Title: 000106545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 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: -2255.99946548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0271 0.1708 0.2862 14.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7617 -207.0917 -204.5724 9.2459 7.2406 -19.7002

JOB |

Energies

Energy Value Units
SCF Done: -2255.99942193 Eh
Zero-point correction 0.330519 Eh
Thermal correction to Energy 0.362216 Eh
Thermal correction to Enthalpy 0.363160 Eh
Thermal correction to Gibbs Free Energy 0.264742 Eh
Sum of electronic and zero-point Energies -2255.668903 Eh
Sum of electronic and thermal Energies -2255.637206 Eh
Sum of electronic and thermal Enthalpies -2255.636262 Eh
Sum of electronic and thermal Free Energies -2255.734680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8472 -2.2651 -0.0080 14.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2722 -204.1730 -203.5863 -18.4841 -7.9178 -18.8043

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