GENERAL INFO

Title: 000164686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 8 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: -2485.60054791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8251 -7.3956 1.7083 7.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7030 -202.5117 -187.3957 -18.9338 26.6984 18.3084

JOB |

Energies

Energy Value Units
SCF Done: -2485.60047649 Eh
Zero-point correction 0.319166 Eh
Thermal correction to Energy 0.351511 Eh
Thermal correction to Enthalpy 0.352455 Eh
Thermal correction to Gibbs Free Energy 0.249746 Eh
Sum of electronic and zero-point Energies -2485.281310 Eh
Sum of electronic and thermal Energies -2485.248966 Eh
Sum of electronic and thermal Enthalpies -2485.248022 Eh
Sum of electronic and thermal Free Energies -2485.350730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0542 3.3676 -6.8519 7.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5119 -173.5725 -203.5327 -6.7940 -30.4840 3.9838

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