GENERAL INFO

Title: 000091203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 2 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: -1122.71336303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9451 1.0232 1.6313 3.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1031 -119.3844 -107.9398 11.7785 11.2946 -4.5176

JOB |

Energies

Energy Value Units
SCF Done: -1122.71335217 Eh
Zero-point correction 0.241823 Eh
Thermal correction to Energy 0.258599 Eh
Thermal correction to Enthalpy 0.259544 Eh
Thermal correction to Gibbs Free Energy 0.194507 Eh
Sum of electronic and zero-point Energies -1122.471529 Eh
Sum of electronic and thermal Energies -1122.454753 Eh
Sum of electronic and thermal Enthalpies -1122.453809 Eh
Sum of electronic and thermal Free Energies -1122.518845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8772 1.1599 -1.6608 3.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2618 -119.2316 -106.7433 -12.6139 10.7343 3.2643

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