GENERAL INFO

Title: 000087588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1048.70473564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9798 2.5643 0.7159 2.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3203 -100.1762 -106.8412 1.6724 0.0863 -1.3748

JOB |

Energies

Energy Value Units
SCF Done: -1048.70474439 Eh
Zero-point correction 0.259757 Eh
Thermal correction to Energy 0.275672 Eh
Thermal correction to Enthalpy 0.276616 Eh
Thermal correction to Gibbs Free Energy 0.215255 Eh
Sum of electronic and zero-point Energies -1048.444987 Eh
Sum of electronic and thermal Energies -1048.429073 Eh
Sum of electronic and thermal Enthalpies -1048.428129 Eh
Sum of electronic and thermal Free Energies -1048.489489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0487 -2.4420 0.9920 2.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0414 -100.6116 -107.0852 1.9457 0.0277 0.8245

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