GENERAL INFO

Title: 000277881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O4S
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: -1482.60353221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8693 -2.5556 1.4887 3.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1698 -144.2253 -148.4712 5.2611 35.2188 -8.2620

JOB |

Energies

Energy Value Units
SCF Done: -1482.60348482 Eh
Zero-point correction 0.328143 Eh
Thermal correction to Energy 0.353150 Eh
Thermal correction to Enthalpy 0.354095 Eh
Thermal correction to Gibbs Free Energy 0.268571 Eh
Sum of electronic and zero-point Energies -1482.275342 Eh
Sum of electronic and thermal Energies -1482.250334 Eh
Sum of electronic and thermal Enthalpies -1482.249390 Eh
Sum of electronic and thermal Free Energies -1482.334913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3587 1.5094 2.6647 3.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7539 -170.3426 -140.9844 27.1362 -5.9619 1.2218

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