GENERAL INFO

Title: 000002634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 7 O 7 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: -3118.55117391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7125 -3.4542 3.8663 5.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3359 -250.1498 -209.2868 36.9015 -0.9098 -1.3242

JOB |

Energies

Energy Value Units
SCF Done: -3118.55111056 Eh
Zero-point correction 0.322788 Eh
Thermal correction to Energy 0.356717 Eh
Thermal correction to Enthalpy 0.357662 Eh
Thermal correction to Gibbs Free Energy 0.250066 Eh
Sum of electronic and zero-point Energies -3118.228323 Eh
Sum of electronic and thermal Energies -3118.194393 Eh
Sum of electronic and thermal Enthalpies -3118.193449 Eh
Sum of electronic and thermal Free Energies -3118.301045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6854 4.4148 -2.7246 5.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4281 -247.2526 -213.6481 -33.8818 -7.1841 -13.5029

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