GENERAL INFO

Title: 000004303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -1240.25027860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4960 6.6176 1.2193 6.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0665 -144.0243 -121.1907 -17.3410 -15.8118 -11.3001

JOB |

Energies

Energy Value Units
SCF Done: -1240.25020564 Eh
Zero-point correction 0.323482 Eh
Thermal correction to Energy 0.343790 Eh
Thermal correction to Enthalpy 0.344735 Eh
Thermal correction to Gibbs Free Energy 0.272088 Eh
Sum of electronic and zero-point Energies -1239.926724 Eh
Sum of electronic and thermal Energies -1239.906415 Eh
Sum of electronic and thermal Enthalpies -1239.905471 Eh
Sum of electronic and thermal Free Energies -1239.978118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3682 -6.7360 0.1436 6.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8655 -144.2641 -117.9903 -21.4595 12.9313 6.3713

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