GENERAL INFO

Title: 000184699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -1235.92937350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3497 -2.5336 -1.5614 6.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3014 -118.3621 -116.8700 -11.2780 8.9960 -5.9563

JOB |

Energies

Energy Value Units
SCF Done: -1235.92937412 Eh
Zero-point correction 0.262341 Eh
Thermal correction to Energy 0.282941 Eh
Thermal correction to Enthalpy 0.283885 Eh
Thermal correction to Gibbs Free Energy 0.207230 Eh
Sum of electronic and zero-point Energies -1235.667033 Eh
Sum of electronic and thermal Energies -1235.646433 Eh
Sum of electronic and thermal Enthalpies -1235.645489 Eh
Sum of electronic and thermal Free Energies -1235.722144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2340 0.0189 -3.1739 6.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8737 -112.2476 -122.1985 -12.7000 1.9175 -2.1423

Report data Creative Commons License
This HTML file Creative Commons License