GENERAL INFO

Title: 000144890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 2 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: -1070.92931822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2176 -3.4667 3.6506 5.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6831 -91.1123 -105.7057 4.5744 3.7741 0.5344

JOB |

Energies

Energy Value Units
SCF Done: -1070.92932203 Eh
Zero-point correction 0.288488 Eh
Thermal correction to Energy 0.307880 Eh
Thermal correction to Enthalpy 0.308824 Eh
Thermal correction to Gibbs Free Energy 0.240068 Eh
Sum of electronic and zero-point Energies -1070.640834 Eh
Sum of electronic and thermal Energies -1070.621442 Eh
Sum of electronic and thermal Enthalpies -1070.620498 Eh
Sum of electronic and thermal Free Energies -1070.689254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1000 -3.6929 -3.2476 5.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8642 -88.7677 -105.2664 -0.9119 4.0338 -2.4899

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