GENERAL INFO

Title: 000100974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 3 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: -1119.27600362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9833 1.4578 1.1381 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1296 -87.4262 -103.0665 19.4469 18.2369 -4.9628

JOB |

Energies

Energy Value Units
SCF Done: -1119.27597625 Eh
Zero-point correction 0.186413 Eh
Thermal correction to Energy 0.203411 Eh
Thermal correction to Enthalpy 0.204355 Eh
Thermal correction to Gibbs Free Energy 0.140586 Eh
Sum of electronic and zero-point Energies -1119.089564 Eh
Sum of electronic and thermal Energies -1119.072565 Eh
Sum of electronic and thermal Enthalpies -1119.071621 Eh
Sum of electronic and thermal Free Energies -1119.135391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9195 1.3477 -1.3133 2.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6956 -85.8117 -106.6138 -17.0330 19.4277 4.5506

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