GENERAL INFO

Title: 000001291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -2163.26998402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4830 -3.8420 2.9967 6.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1704 -178.0356 -159.1525 -9.0567 -14.3234 -5.2277

JOB |

Energies

Energy Value Units
SCF Done: -2163.27001178 Eh
Zero-point correction 0.305336 Eh
Thermal correction to Energy 0.331340 Eh
Thermal correction to Enthalpy 0.332284 Eh
Thermal correction to Gibbs Free Energy 0.247530 Eh
Sum of electronic and zero-point Energies -2162.964676 Eh
Sum of electronic and thermal Energies -2162.938672 Eh
Sum of electronic and thermal Enthalpies -2162.937728 Eh
Sum of electronic and thermal Free Energies -2163.022481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8296 3.2688 -4.2995 6.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9643 -173.8960 -160.0851 21.6313 8.3792 1.8354

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