GENERAL INFO

Title: 000067072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 O 7 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: -2180.85286941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6481 2.2504 0.0568 2.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4239 -208.8088 -197.6198 -30.6695 -5.3278 -16.2380

JOB |

Energies

Energy Value Units
SCF Done: -2180.85278419 Eh
Zero-point correction 0.326814 Eh
Thermal correction to Energy 0.357985 Eh
Thermal correction to Enthalpy 0.358929 Eh
Thermal correction to Gibbs Free Energy 0.261128 Eh
Sum of electronic and zero-point Energies -2180.525970 Eh
Sum of electronic and thermal Energies -2180.494799 Eh
Sum of electronic and thermal Enthalpies -2180.493855 Eh
Sum of electronic and thermal Free Energies -2180.591657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8699 2.1678 -0.1780 2.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2148 -200.0322 -199.3535 41.5010 -3.9386 17.4043

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