GENERAL INFO

Title: 000050944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32618
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: -1177.28098518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2713 0.9774 -3.4831 4.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1659 -113.3595 -105.1238 14.5854 -12.4070 -0.9410

JOB |

Energies

Energy Value Units
SCF Done: -1177.28099014 Eh
Zero-point correction 0.193935 Eh
Thermal correction to Energy 0.211137 Eh
Thermal correction to Enthalpy 0.212081 Eh
Thermal correction to Gibbs Free Energy 0.149076 Eh
Sum of electronic and zero-point Energies -1177.087055 Eh
Sum of electronic and thermal Energies -1177.069853 Eh
Sum of electronic and thermal Enthalpies -1177.068909 Eh
Sum of electronic and thermal Free Energies -1177.131914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0923 0.6998 3.7053 4.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5151 -111.7863 -107.3539 -16.1154 -10.5485 0.4780

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