GENERAL INFO

Title: 000016326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1196.48590767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4645 -3.1950 1.3095 5.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4521 -98.6637 -121.7834 15.1190 -8.5634 9.1481

JOB |

Energies

Energy Value Units
SCF Done: -1196.48593493 Eh
Zero-point correction 0.221052 Eh
Thermal correction to Energy 0.238551 Eh
Thermal correction to Enthalpy 0.239495 Eh
Thermal correction to Gibbs Free Energy 0.175792 Eh
Sum of electronic and zero-point Energies -1196.264883 Eh
Sum of electronic and thermal Energies -1196.247384 Eh
Sum of electronic and thermal Enthalpies -1196.246440 Eh
Sum of electronic and thermal Free Energies -1196.310143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5484 2.9768 1.5193 5.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5928 -96.1283 -122.9508 13.5941 9.0773 -7.4749

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