GENERAL INFO

Title: 000147870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -2575.47430098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6580 0.9468 -4.1541 11.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3007 -196.5082 -204.2479 8.7439 -19.8353 -13.6908

JOB |

Energies

Energy Value Units
SCF Done: -2575.47427746 Eh
Zero-point correction 0.286251 Eh
Thermal correction to Energy 0.318780 Eh
Thermal correction to Enthalpy 0.319724 Eh
Thermal correction to Gibbs Free Energy 0.218218 Eh
Sum of electronic and zero-point Energies -2575.188026 Eh
Sum of electronic and thermal Energies -2575.155498 Eh
Sum of electronic and thermal Enthalpies -2575.154553 Eh
Sum of electronic and thermal Free Energies -2575.256060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2295 -5.1801 0.5087 11.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4217 -198.7471 -195.2623 28.8529 -5.0204 -10.8084

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