GENERAL INFO

Title: 000229230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O4S
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: -1483.72800914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6264 -0.7653 -2.7268 7.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2812 -178.5825 -147.8865 -2.3399 -2.2164 3.9790

JOB |

Energies

Energy Value Units
SCF Done: -1483.72795059 Eh
Zero-point correction 0.345082 Eh
Thermal correction to Energy 0.371306 Eh
Thermal correction to Enthalpy 0.372250 Eh
Thermal correction to Gibbs Free Energy 0.283278 Eh
Sum of electronic and zero-point Energies -1483.382869 Eh
Sum of electronic and thermal Energies -1483.356645 Eh
Sum of electronic and thermal Enthalpies -1483.355701 Eh
Sum of electronic and thermal Free Energies -1483.444673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0201 -0.1060 1.6269 7.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1526 -177.6647 -147.6420 1.1614 0.8652 -6.2337

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