GENERAL INFO

Title: 000175510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 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: -1179.90079475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7883 -2.4432 -4.1511 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1967 -99.1220 -104.3773 -2.3301 -6.1133 -3.8743

JOB |

Energies

Energy Value Units
SCF Done: -1179.90072835 Eh
Zero-point correction 0.239843 Eh
Thermal correction to Energy 0.259121 Eh
Thermal correction to Enthalpy 0.260065 Eh
Thermal correction to Gibbs Free Energy 0.186067 Eh
Sum of electronic and zero-point Energies -1179.660886 Eh
Sum of electronic and thermal Energies -1179.641607 Eh
Sum of electronic and thermal Enthalpies -1179.640663 Eh
Sum of electronic and thermal Free Energies -1179.714661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5824 2.0385 4.3965 4.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6186 -97.5173 -104.6332 1.5395 7.2929 -1.8204

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