GENERAL INFO

Title: 000155329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 7 O 8 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: -3232.90238071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3828 3.8934 -1.8470 5.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1179 -222.3996 -235.6678 0.7544 -33.2496 -8.8579

JOB |

Energies

Energy Value Units
SCF Done: -3232.90226232 Eh
Zero-point correction 0.352050 Eh
Thermal correction to Energy 0.388619 Eh
Thermal correction to Enthalpy 0.389563 Eh
Thermal correction to Gibbs Free Energy 0.280844 Eh
Sum of electronic and zero-point Energies -3232.550212 Eh
Sum of electronic and thermal Energies -3232.513644 Eh
Sum of electronic and thermal Enthalpies -3232.512699 Eh
Sum of electronic and thermal Free Energies -3232.621418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8198 -4.1597 -3.0630 5.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7489 -223.7823 -236.9027 -2.2728 35.0984 -1.0906

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