GENERAL INFO

Title: 000019741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1443.61389510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5945 2.9819 -0.4297 3.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7954 -150.5968 -139.2739 -14.9490 1.6997 -1.4847

JOB |

Energies

Energy Value Units
SCF Done: -1443.61388154 Eh
Zero-point correction 0.304773 Eh
Thermal correction to Energy 0.327069 Eh
Thermal correction to Enthalpy 0.328013 Eh
Thermal correction to Gibbs Free Energy 0.248712 Eh
Sum of electronic and zero-point Energies -1443.309109 Eh
Sum of electronic and thermal Energies -1443.286813 Eh
Sum of electronic and thermal Enthalpies -1443.285868 Eh
Sum of electronic and thermal Free Energies -1443.365169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6932 -2.4627 1.6999 3.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0996 -145.1639 -145.4222 -11.9075 8.2991 5.8418

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