GENERAL INFO

Title: 000128742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1292.30178367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9157 2.4769 -1.5420 3.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8492 -129.8053 -128.3651 13.5500 31.5545 -5.3753

JOB |

Energies

Energy Value Units
SCF Done: -1292.30172868 Eh
Zero-point correction 0.287252 Eh
Thermal correction to Energy 0.307618 Eh
Thermal correction to Enthalpy 0.308563 Eh
Thermal correction to Gibbs Free Energy 0.236411 Eh
Sum of electronic and zero-point Energies -1292.014476 Eh
Sum of electronic and thermal Energies -1291.994110 Eh
Sum of electronic and thermal Enthalpies -1291.993166 Eh
Sum of electronic and thermal Free Energies -1292.065318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8435 -0.4280 2.9323 3.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7560 -136.1406 -124.3096 -31.6802 -10.2356 2.0849

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