GENERAL INFO

Title: 000002627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151
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: -2724.12668257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9667 3.1212 -6.0077 6.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3493 -204.8954 -227.8195 -3.2576 3.7319 17.7337

JOB |

Energies

Energy Value Units
SCF Done: -2724.12656063 Eh
Zero-point correction 0.386066 Eh
Thermal correction to Energy 0.421491 Eh
Thermal correction to Enthalpy 0.422435 Eh
Thermal correction to Gibbs Free Energy 0.314332 Eh
Sum of electronic and zero-point Energies -2723.740495 Eh
Sum of electronic and thermal Energies -2723.705070 Eh
Sum of electronic and thermal Enthalpies -2723.704126 Eh
Sum of electronic and thermal Free Energies -2723.812229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3744 3.8885 5.4564 6.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3928 -209.9466 -221.1468 5.8153 6.0191 -19.3944

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