GENERAL INFO

Title: 000033613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 5 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: -1558.01943462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2636 -5.2572 0.6018 5.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2850 -157.4947 -158.7492 -12.0422 -2.0018 -3.3317

JOB |

Energies

Energy Value Units
SCF Done: -1558.01944903 Eh
Zero-point correction 0.336769 Eh
Thermal correction to Energy 0.361485 Eh
Thermal correction to Enthalpy 0.362430 Eh
Thermal correction to Gibbs Free Energy 0.280622 Eh
Sum of electronic and zero-point Energies -1557.682680 Eh
Sum of electronic and thermal Energies -1557.657964 Eh
Sum of electronic and thermal Enthalpies -1557.657019 Eh
Sum of electronic and thermal Free Energies -1557.738827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3127 5.0959 -0.6139 5.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7259 -161.6045 -158.6407 6.1511 1.7394 -3.5775

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