GENERAL INFO

Title: 000186860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 4 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: -2601.18964895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4318 -1.8734 1.1230 5.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8976 -178.1247 -206.5413 16.1455 -0.3741 -4.2621

JOB |

Energies

Energy Value Units
SCF Done: -2601.18949730 Eh
Zero-point correction 0.431879 Eh
Thermal correction to Energy 0.467029 Eh
Thermal correction to Enthalpy 0.467973 Eh
Thermal correction to Gibbs Free Energy 0.364152 Eh
Sum of electronic and zero-point Energies -2600.757618 Eh
Sum of electronic and thermal Energies -2600.722469 Eh
Sum of electronic and thermal Enthalpies -2600.721525 Eh
Sum of electronic and thermal Free Energies -2600.825346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7370 -0.0122 -1.1692 5.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6195 -193.1506 -200.1423 -16.3565 -9.1180 9.9335

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