GENERAL INFO

Title: 000114287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -993.824114502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4753 0.5592 0.6272 4.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3541 -73.4496 -94.4932 -6.5715 -4.4023 4.6836

JOB |

Energies

Energy Value Units
SCF Done: -993.824150366 Eh
Zero-point correction 0.254949 Eh
Thermal correction to Energy 0.270737 Eh
Thermal correction to Enthalpy 0.271681 Eh
Thermal correction to Gibbs Free Energy 0.212642 Eh
Sum of electronic and zero-point Energies -993.569201 Eh
Sum of electronic and thermal Energies -993.553413 Eh
Sum of electronic and thermal Enthalpies -993.552469 Eh
Sum of electronic and thermal Free Energies -993.611508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0822 -0.3290 -0.2222 4.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3090 -72.2130 -95.5893 -8.2405 2.6404 -1.5591

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