GENERAL INFO

Title: 000185069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -1308.81233846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6232 3.7681 -0.9385 7.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8754 -113.6360 -114.2867 -13.6376 1.6527 2.9199

JOB |

Energies

Energy Value Units
SCF Done: -1308.81234928 Eh
Zero-point correction 0.223628 Eh
Thermal correction to Energy 0.242854 Eh
Thermal correction to Enthalpy 0.243798 Eh
Thermal correction to Gibbs Free Energy 0.172156 Eh
Sum of electronic and zero-point Energies -1308.588721 Eh
Sum of electronic and thermal Energies -1308.569495 Eh
Sum of electronic and thermal Enthalpies -1308.568551 Eh
Sum of electronic and thermal Free Energies -1308.640193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7562 0.2706 -3.6373 7.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6239 -112.7780 -116.6768 -8.5144 13.7248 -1.2550

Report data Creative Commons License
This HTML file Creative Commons License