GENERAL INFO

Title: 000220689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3S
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: -1313.03615496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1542 5.7914 -0.0484 5.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0526 -126.1952 -130.9718 -4.3327 -0.9695 0.5008

JOB |

Energies

Energy Value Units
SCF Done: -1313.03615619 Eh
Zero-point correction 0.282471 Eh
Thermal correction to Energy 0.302262 Eh
Thermal correction to Enthalpy 0.303206 Eh
Thermal correction to Gibbs Free Energy 0.232447 Eh
Sum of electronic and zero-point Energies -1312.753685 Eh
Sum of electronic and thermal Energies -1312.733894 Eh
Sum of electronic and thermal Enthalpies -1312.732950 Eh
Sum of electronic and thermal Free Energies -1312.803709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2127 5.7890 -0.0982 5.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9490 -125.4091 -130.9822 -4.0024 -0.6628 0.2707

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