GENERAL INFO

Title: 000106352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1232.49242316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1427 3.8242 5.7453 6.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9582 -105.3083 -109.4150 -12.8540 11.9230 -0.8915

JOB |

Energies

Energy Value Units
SCF Done: -1232.49238264 Eh
Zero-point correction 0.210090 Eh
Thermal correction to Energy 0.227781 Eh
Thermal correction to Enthalpy 0.228725 Eh
Thermal correction to Gibbs Free Energy 0.163593 Eh
Sum of electronic and zero-point Energies -1232.282293 Eh
Sum of electronic and thermal Energies -1232.264601 Eh
Sum of electronic and thermal Enthalpies -1232.263657 Eh
Sum of electronic and thermal Free Energies -1232.328790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1532 4.5661 5.1752 6.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7800 -106.5700 -110.3781 -13.0856 13.2963 -0.2534

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