GENERAL INFO

Title: 000118391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1216.53329035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3864 0.0787 1.1851 3.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7469 -99.6712 -109.2208 7.5242 20.3939 -11.0848

JOB |

Energies

Energy Value Units
SCF Done: -1216.53329043 Eh
Zero-point correction 0.220972 Eh
Thermal correction to Energy 0.239117 Eh
Thermal correction to Enthalpy 0.240061 Eh
Thermal correction to Gibbs Free Energy 0.174339 Eh
Sum of electronic and zero-point Energies -1216.312319 Eh
Sum of electronic and thermal Energies -1216.294173 Eh
Sum of electronic and thermal Enthalpies -1216.293229 Eh
Sum of electronic and thermal Free Energies -1216.358951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3032 0.2410 1.3814 3.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0438 -98.1211 -111.8695 5.7298 -20.6091 9.3572

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