GENERAL INFO

Title: 000081300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 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: -2580.35280411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0859 7.0361 -3.7058 8.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1939 -209.4668 -190.0797 -12.7709 -13.4461 -11.2720

JOB |

Energies

Energy Value Units
SCF Done: -2580.35278625 Eh
Zero-point correction 0.296370 Eh
Thermal correction to Energy 0.327146 Eh
Thermal correction to Enthalpy 0.328090 Eh
Thermal correction to Gibbs Free Energy 0.231973 Eh
Sum of electronic and zero-point Energies -2580.056416 Eh
Sum of electronic and thermal Energies -2580.025640 Eh
Sum of electronic and thermal Enthalpies -2580.024696 Eh
Sum of electronic and thermal Free Energies -2580.120814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5226 -7.0227 5.5093 8.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0776 -204.1684 -194.1649 6.3240 22.5809 -4.7900

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