GENERAL INFO

Title: 000119350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 5 S 1
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: -1274.41833639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0357 -4.2472 -0.8606 4.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7319 -107.2043 -120.6108 14.3100 3.5732 5.7293

JOB |

Energies

Energy Value Units
SCF Done: -1274.41836725 Eh
Zero-point correction 0.282868 Eh
Thermal correction to Energy 0.304615 Eh
Thermal correction to Enthalpy 0.305559 Eh
Thermal correction to Gibbs Free Energy 0.227587 Eh
Sum of electronic and zero-point Energies -1274.135499 Eh
Sum of electronic and thermal Energies -1274.113752 Eh
Sum of electronic and thermal Enthalpies -1274.112808 Eh
Sum of electronic and thermal Free Energies -1274.190780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0312 4.2833 0.6617 4.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0205 -106.5965 -121.2377 -13.9211 -2.6121 4.6898

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