GENERAL INFO

Title: 000248487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO5S
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: -1179.90074483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2403 -1.3676 -4.7677 4.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3183 -103.6758 -104.6328 4.9074 -10.8058 3.9114

JOB |

Energies

Energy Value Units
SCF Done: -1179.90071132 Eh
Zero-point correction 0.240509 Eh
Thermal correction to Energy 0.259567 Eh
Thermal correction to Enthalpy 0.260512 Eh
Thermal correction to Gibbs Free Energy 0.188216 Eh
Sum of electronic and zero-point Energies -1179.660202 Eh
Sum of electronic and thermal Energies -1179.641144 Eh
Sum of electronic and thermal Enthalpies -1179.640200 Eh
Sum of electronic and thermal Free Energies -1179.712495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3198 1.3186 4.7766 4.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4077 -103.7627 -104.2797 -5.1030 9.1661 5.8797

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