GENERAL INFO

Title: 000067063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38913
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: -1177.33150320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1776 -1.1484 -1.2779 6.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3063 -91.7240 -105.3276 -7.8874 10.0162 0.2210

JOB |

Energies

Energy Value Units
SCF Done: -1177.33150013 Eh
Zero-point correction 0.194604 Eh
Thermal correction to Energy 0.211537 Eh
Thermal correction to Enthalpy 0.212481 Eh
Thermal correction to Gibbs Free Energy 0.149099 Eh
Sum of electronic and zero-point Energies -1177.136897 Eh
Sum of electronic and thermal Energies -1177.119963 Eh
Sum of electronic and thermal Enthalpies -1177.119019 Eh
Sum of electronic and thermal Free Energies -1177.182401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1405 -1.2108 1.3938 6.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7846 -91.7393 -105.6981 7.5411 9.7177 -0.1578

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