GENERAL INFO

Title: 000181985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108221
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: -994.652521897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1505 -1.7966 0.9075 2.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1996 -91.1672 -102.0455 2.4238 -0.1075 4.0971

JOB |

Energies

Energy Value Units
SCF Done: -994.652623958 Eh
Zero-point correction 0.265172 Eh
Thermal correction to Energy 0.281563 Eh
Thermal correction to Enthalpy 0.282507 Eh
Thermal correction to Gibbs Free Energy 0.218552 Eh
Sum of electronic and zero-point Energies -994.387452 Eh
Sum of electronic and thermal Energies -994.371061 Eh
Sum of electronic and thermal Enthalpies -994.370117 Eh
Sum of electronic and thermal Free Energies -994.434072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2288 1.8242 -0.7312 2.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8664 -92.9696 -100.9117 -3.2097 0.3356 5.4967

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