GENERAL INFO

Title: 000188883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1073.15437387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3037 1.9656 -0.1122 1.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4904 -102.9850 -114.1556 3.1085 -3.7995 -1.3394

JOB |

Energies

Energy Value Units
SCF Done: -1073.15437829 Eh
Zero-point correction 0.319504 Eh
Thermal correction to Energy 0.338985 Eh
Thermal correction to Enthalpy 0.339929 Eh
Thermal correction to Gibbs Free Energy 0.268904 Eh
Sum of electronic and zero-point Energies -1072.834874 Eh
Sum of electronic and thermal Energies -1072.815393 Eh
Sum of electronic and thermal Enthalpies -1072.814449 Eh
Sum of electronic and thermal Free Energies -1072.885474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3880 1.9457 0.1772 1.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6323 -103.4230 -114.6261 4.1047 -2.7147 0.1967

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