GENERAL INFO

Title: 000071309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 5 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: -2726.51191398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1254 -6.3014 1.3538 7.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9543 -176.5339 -218.4756 -8.3287 0.7106 -15.9555

JOB |

Energies

Energy Value Units
SCF Done: -2726.51195285 Eh
Zero-point correction 0.349035 Eh
Thermal correction to Energy 0.382293 Eh
Thermal correction to Enthalpy 0.383237 Eh
Thermal correction to Gibbs Free Energy 0.278645 Eh
Sum of electronic and zero-point Energies -2726.162918 Eh
Sum of electronic and thermal Energies -2726.129660 Eh
Sum of electronic and thermal Enthalpies -2726.128716 Eh
Sum of electronic and thermal Free Energies -2726.233308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4820 6.3240 2.2721 7.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2547 -183.6802 -214.5987 -10.8896 -2.2702 19.1447

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