GENERAL INFO

Title: 000067204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -2331.00588024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3159 -0.2429 -1.1301 5.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7953 -201.0677 -208.4260 -28.9588 -6.6772 3.1200

JOB |

Energies

Energy Value Units
SCF Done: -2331.00590265 Eh
Zero-point correction 0.326407 Eh
Thermal correction to Energy 0.356653 Eh
Thermal correction to Enthalpy 0.357597 Eh
Thermal correction to Gibbs Free Energy 0.264377 Eh
Sum of electronic and zero-point Energies -2330.679496 Eh
Sum of electronic and thermal Energies -2330.649250 Eh
Sum of electronic and thermal Enthalpies -2330.648306 Eh
Sum of electronic and thermal Free Energies -2330.741525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3111 -0.0118 1.1782 5.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9219 -199.7274 -208.0770 28.7980 8.3797 3.4877

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