GENERAL INFO

Title: 000156345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 7 O 7 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: -2724.11780725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3509 -3.5385 -1.1639 5.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9698 -202.8617 -219.1463 2.2285 30.6288 4.5892

JOB |

Energies

Energy Value Units
SCF Done: -2724.11771378 Eh
Zero-point correction 0.386043 Eh
Thermal correction to Energy 0.420483 Eh
Thermal correction to Enthalpy 0.421427 Eh
Thermal correction to Gibbs Free Energy 0.318081 Eh
Sum of electronic and zero-point Energies -2723.731671 Eh
Sum of electronic and thermal Energies -2723.697231 Eh
Sum of electronic and thermal Enthalpies -2723.696287 Eh
Sum of electronic and thermal Free Energies -2723.799632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2205 -4.0839 1.8656 5.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1672 -203.6680 -220.8390 -4.0412 32.2198 2.2852

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