GENERAL INFO

Title: 000178810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 7 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: -1327.63760067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8128 3.0077 -2.1292 6.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7727 -111.9641 -117.7937 2.6900 -7.9489 -11.2416

JOB |

Energies

Energy Value Units
SCF Done: -1327.63763302 Eh
Zero-point correction 0.199318 Eh
Thermal correction to Energy 0.217805 Eh
Thermal correction to Enthalpy 0.218749 Eh
Thermal correction to Gibbs Free Energy 0.153921 Eh
Sum of electronic and zero-point Energies -1327.438315 Eh
Sum of electronic and thermal Energies -1327.419828 Eh
Sum of electronic and thermal Enthalpies -1327.418884 Eh
Sum of electronic and thermal Free Energies -1327.483712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5170 -2.3699 -3.2733 6.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0270 -116.3223 -115.2840 2.3455 6.3188 11.5194

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