GENERAL INFO

Title: 000170646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 1 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -954.562055431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9158 2.6540 -0.6089 5.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3008 -62.1687 -89.4687 -2.4545 -1.2462 -2.2301

JOB |

Energies

Energy Value Units
SCF Done: -954.562027423 Eh
Zero-point correction 0.227517 Eh
Thermal correction to Energy 0.241638 Eh
Thermal correction to Enthalpy 0.242582 Eh
Thermal correction to Gibbs Free Energy 0.186917 Eh
Sum of electronic and zero-point Energies -954.334510 Eh
Sum of electronic and thermal Energies -954.320389 Eh
Sum of electronic and thermal Enthalpies -954.319445 Eh
Sum of electronic and thermal Free Energies -954.375111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5854 3.3456 -0.6705 4.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4468 -62.5363 -89.4277 -1.0890 -0.7839 -2.5907

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