GENERAL INFO

Title: 000070362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -993.425981343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2039 -3.7311 -0.0441 3.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7473 -106.7503 -92.8935 -5.4202 -4.0354 -8.4474

JOB |

Energies

Energy Value Units
SCF Done: -993.425869097 Eh
Zero-point correction 0.246747 Eh
Thermal correction to Energy 0.260430 Eh
Thermal correction to Enthalpy 0.261374 Eh
Thermal correction to Gibbs Free Energy 0.204143 Eh
Sum of electronic and zero-point Energies -993.179123 Eh
Sum of electronic and thermal Energies -993.165440 Eh
Sum of electronic and thermal Enthalpies -993.164495 Eh
Sum of electronic and thermal Free Energies -993.221726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8824 -3.6202 -0.2803 3.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1136 -108.6799 -90.7532 5.3952 -1.6691 6.4356

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