GENERAL INFO

Title: 000100222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81690
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: -1308.84295742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 -1.3941 -3.5673 4.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3863 -121.9174 -118.3124 13.6895 7.9453 8.7541

JOB |

Energies

Energy Value Units
SCF Done: -1308.84296170 Eh
Zero-point correction 0.227190 Eh
Thermal correction to Energy 0.243922 Eh
Thermal correction to Enthalpy 0.244866 Eh
Thermal correction to Gibbs Free Energy 0.182454 Eh
Sum of electronic and zero-point Energies -1308.615771 Eh
Sum of electronic and thermal Energies -1308.599040 Eh
Sum of electronic and thermal Enthalpies -1308.598096 Eh
Sum of electronic and thermal Free Energies -1308.660508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4673 1.1079 3.5953 4.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7892 -120.0012 -117.1980 -14.3380 -7.8510 9.2326

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