GENERAL INFO

Title: 000108596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 1 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1179.83650398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1692 -5.5733 -1.9798 6.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9741 -79.5338 -97.2842 -11.3916 -6.0151 2.7073

JOB |

Energies

Energy Value Units
SCF Done: -1179.83647863 Eh
Zero-point correction 0.237679 Eh
Thermal correction to Energy 0.254907 Eh
Thermal correction to Enthalpy 0.255851 Eh
Thermal correction to Gibbs Free Energy 0.192077 Eh
Sum of electronic and zero-point Energies -1179.598800 Eh
Sum of electronic and thermal Energies -1179.581571 Eh
Sum of electronic and thermal Enthalpies -1179.580627 Eh
Sum of electronic and thermal Free Energies -1179.644402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7321 5.6000 -0.0302 8.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9012 -74.7076 -98.1870 9.3240 2.7280 -3.5560

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