GENERAL INFO

Title: 000081126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 4 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: -1368.57033439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2674 -5.2854 5.5251 7.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9552 -153.4417 -137.4933 4.5617 10.3240 -2.3068

JOB |

Energies

Energy Value Units
SCF Done: -1368.57030167 Eh
Zero-point correction 0.312396 Eh
Thermal correction to Energy 0.336120 Eh
Thermal correction to Enthalpy 0.337064 Eh
Thermal correction to Gibbs Free Energy 0.254452 Eh
Sum of electronic and zero-point Energies -1368.257906 Eh
Sum of electronic and thermal Energies -1368.234182 Eh
Sum of electronic and thermal Enthalpies -1368.233238 Eh
Sum of electronic and thermal Free Energies -1368.315850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4785 4.8132 6.0560 7.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8378 -153.7082 -136.9677 -1.0641 -13.2920 1.4590

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