GENERAL INFO

Title: 000074045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 3 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: -1293.36311805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4581 -4.7819 2.5547 5.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5535 -135.3510 -122.8674 -20.5646 -6.9147 3.2524

JOB |

Energies

Energy Value Units
SCF Done: -1293.36304155 Eh
Zero-point correction 0.309431 Eh
Thermal correction to Energy 0.329669 Eh
Thermal correction to Enthalpy 0.330614 Eh
Thermal correction to Gibbs Free Energy 0.257493 Eh
Sum of electronic and zero-point Energies -1293.053610 Eh
Sum of electronic and thermal Energies -1293.033372 Eh
Sum of electronic and thermal Enthalpies -1293.032428 Eh
Sum of electronic and thermal Free Energies -1293.105548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5481 4.0449 -3.5472 5.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2358 -131.8464 -125.9747 21.9736 1.3529 5.7277

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