GENERAL INFO

Title: 000002174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1482.87205468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6214 3.2693 1.4779 3.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7456 -153.0026 -152.5387 -4.7609 -10.6721 2.1488

JOB |

Energies

Energy Value Units
SCF Done: -1482.87200465 Eh
Zero-point correction 0.333286 Eh
Thermal correction to Energy 0.356887 Eh
Thermal correction to Enthalpy 0.357831 Eh
Thermal correction to Gibbs Free Energy 0.277263 Eh
Sum of electronic and zero-point Energies -1482.538718 Eh
Sum of electronic and thermal Energies -1482.515118 Eh
Sum of electronic and thermal Enthalpies -1482.514174 Eh
Sum of electronic and thermal Free Energies -1482.594742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9266 2.8759 -1.8750 3.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2452 -153.4750 -154.0454 1.3426 -7.0823 -1.3733

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