GENERAL INFO

Title: 000090368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 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: -2448.75592529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8898 2.5341 -9.4060 10.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2669 -215.8355 -229.2329 -0.6443 -44.7754 1.0290

JOB |

Energies

Energy Value Units
SCF Done: -2448.75591516 Eh
Zero-point correction 0.407552 Eh
Thermal correction to Energy 0.442588 Eh
Thermal correction to Enthalpy 0.443532 Eh
Thermal correction to Gibbs Free Energy 0.342311 Eh
Sum of electronic and zero-point Energies -2448.348363 Eh
Sum of electronic and thermal Energies -2448.313327 Eh
Sum of electronic and thermal Enthalpies -2448.312383 Eh
Sum of electronic and thermal Free Energies -2448.413605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2809 -5.8382 7.5908 10.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8707 -211.8751 -229.6303 -14.3800 38.4203 -0.2574

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