GENERAL INFO

Title: 000185269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -994.650506959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5790 -0.9289 1.4665 2.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2717 -91.0101 -103.0165 -1.8227 0.7442 -1.6088

JOB |

Energies

Energy Value Units
SCF Done: -994.650455968 Eh
Zero-point correction 0.264483 Eh
Thermal correction to Energy 0.281093 Eh
Thermal correction to Enthalpy 0.282037 Eh
Thermal correction to Gibbs Free Energy 0.217895 Eh
Sum of electronic and zero-point Energies -994.385973 Eh
Sum of electronic and thermal Energies -994.369363 Eh
Sum of electronic and thermal Enthalpies -994.368419 Eh
Sum of electronic and thermal Free Energies -994.432561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5640 0.8118 1.5502 2.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9952 -91.1959 -103.2786 -1.9912 -1.8468 1.7785

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