GENERAL INFO

Title: 000091801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 O 12 S 4
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: -3352.19725585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4948 -0.1370 -3.5075 8.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.5007 -238.5161 -270.0169 -21.4007 51.1123 0.1354

JOB |

Energies

Energy Value Units
SCF Done: -3352.19729474 Eh
Zero-point correction 0.344969 Eh
Thermal correction to Energy 0.382757 Eh
Thermal correction to Enthalpy 0.383701 Eh
Thermal correction to Gibbs Free Energy 0.271524 Eh
Sum of electronic and zero-point Energies -3351.852326 Eh
Sum of electronic and thermal Energies -3351.814538 Eh
Sum of electronic and thermal Enthalpies -3351.813594 Eh
Sum of electronic and thermal Free Energies -3351.925771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6556 -1.5465 2.7387 8.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.2280 -244.1033 -256.2282 35.8769 -24.7250 12.6278

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