GENERAL INFO

Title: 000106540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 O 9 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: -2689.69283969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4500 5.3479 1.4372 7.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3776 -211.3388 -222.5736 -5.3431 -34.9503 -13.4919

JOB |

Energies

Energy Value Units
SCF Done: -2689.69286079 Eh
Zero-point correction 0.305437 Eh
Thermal correction to Energy 0.338367 Eh
Thermal correction to Enthalpy 0.339311 Eh
Thermal correction to Gibbs Free Energy 0.235801 Eh
Sum of electronic and zero-point Energies -2689.387424 Eh
Sum of electronic and thermal Energies -2689.354494 Eh
Sum of electronic and thermal Enthalpies -2689.353550 Eh
Sum of electronic and thermal Free Energies -2689.457060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1273 -0.6414 -5.7467 7.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9765 -206.2043 -219.3932 -27.9827 20.7691 10.4572

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