GENERAL INFO

Title: 000196100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 N 2 O 7 S 3
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: -2675.79393152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8480 2.6637 -0.1953 7.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7174 -231.2104 -226.7106 7.1858 0.1626 14.6591

JOB |

Energies

Energy Value Units
SCF Done: -2675.79392328 Eh
Zero-point correction 0.336661 Eh
Thermal correction to Energy 0.370530 Eh
Thermal correction to Enthalpy 0.371474 Eh
Thermal correction to Gibbs Free Energy 0.264739 Eh
Sum of electronic and zero-point Energies -2675.457262 Eh
Sum of electronic and thermal Energies -2675.423393 Eh
Sum of electronic and thermal Enthalpies -2675.422449 Eh
Sum of electronic and thermal Free Energies -2675.529185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9439 2.3739 -0.4140 7.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0168 -229.2025 -228.3385 7.4454 -0.0541 14.8237

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