GENERAL INFO

Title: 000079611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1194.32419307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5963 1.3426 2.5540 6.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9971 -120.0222 -105.5228 -7.7261 -15.8834 -4.8553

JOB |

Energies

Energy Value Units
SCF Done: -1194.32420221 Eh
Zero-point correction 0.190863 Eh
Thermal correction to Energy 0.207459 Eh
Thermal correction to Enthalpy 0.208403 Eh
Thermal correction to Gibbs Free Energy 0.144510 Eh
Sum of electronic and zero-point Energies -1194.133339 Eh
Sum of electronic and thermal Energies -1194.116744 Eh
Sum of electronic and thermal Enthalpies -1194.115799 Eh
Sum of electronic and thermal Free Energies -1194.179693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5500 -1.1979 2.7207 6.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8229 -119.4017 -106.8368 -6.1452 15.3408 5.9135

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