GENERAL INFO

Title: 000149220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1177.20210565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6438 1.1641 3.2572 5.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5172 -111.1227 -107.5227 -10.8035 0.5234 1.0525

JOB |

Energies

Energy Value Units
SCF Done: -1177.20208728 Eh
Zero-point correction 0.192798 Eh
Thermal correction to Energy 0.209606 Eh
Thermal correction to Enthalpy 0.210550 Eh
Thermal correction to Gibbs Free Energy 0.146833 Eh
Sum of electronic and zero-point Energies -1177.009289 Eh
Sum of electronic and thermal Energies -1176.992481 Eh
Sum of electronic and thermal Enthalpies -1176.991537 Eh
Sum of electronic and thermal Free Energies -1177.055254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6472 -0.6330 -3.3972 5.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4422 -110.8650 -107.4154 11.3962 2.1164 -0.3078

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