GENERAL INFO

Title: 000016589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1180.68122323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6280 -1.4507 -3.5656 7.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1158 -107.7274 -109.9462 11.4242 -18.8921 -3.7413

JOB |

Energies

Energy Value Units
SCF Done: -1180.68121336 Eh
Zero-point correction 0.245219 Eh
Thermal correction to Energy 0.264703 Eh
Thermal correction to Enthalpy 0.265647 Eh
Thermal correction to Gibbs Free Energy 0.196203 Eh
Sum of electronic and zero-point Energies -1180.435994 Eh
Sum of electronic and thermal Energies -1180.416511 Eh
Sum of electronic and thermal Enthalpies -1180.415567 Eh
Sum of electronic and thermal Free Energies -1180.485011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6019 1.2743 3.6800 7.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5480 -105.6708 -110.7819 -14.5108 16.7408 -3.7738

Report data Creative Commons License
This HTML file Creative Commons License