GENERAL INFO

Title: 000195151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1237.75306115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1339 -1.9033 -1.5988 6.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8176 -93.5713 -98.7922 14.4556 5.5213 -11.5721

JOB |

Energies

Energy Value Units
SCF Done: -1237.75303231 Eh
Zero-point correction 0.313226 Eh
Thermal correction to Energy 0.334573 Eh
Thermal correction to Enthalpy 0.335517 Eh
Thermal correction to Gibbs Free Energy 0.263193 Eh
Sum of electronic and zero-point Energies -1237.439806 Eh
Sum of electronic and thermal Energies -1237.418459 Eh
Sum of electronic and thermal Enthalpies -1237.417515 Eh
Sum of electronic and thermal Free Energies -1237.489840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1922 -1.9938 -1.6227 4.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0312 -81.1099 -105.1266 16.6429 8.1305 -7.7419

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