GENERAL INFO

Title: 000001296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 5 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: -2276.25308173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4189 -5.4670 1.2287 7.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3864 -180.2972 -169.9491 -15.0036 18.3454 -3.8857

JOB |

Energies

Energy Value Units
SCF Done: -2276.25312408 Eh
Zero-point correction 0.299905 Eh
Thermal correction to Energy 0.326987 Eh
Thermal correction to Enthalpy 0.327931 Eh
Thermal correction to Gibbs Free Energy 0.240690 Eh
Sum of electronic and zero-point Energies -2275.953219 Eh
Sum of electronic and thermal Energies -2275.926137 Eh
Sum of electronic and thermal Enthalpies -2275.925193 Eh
Sum of electronic and thermal Free Energies -2276.012434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0300 4.5151 3.7811 7.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9149 -181.2570 -170.8227 -0.1667 -21.0209 -3.6952

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