GENERAL INFO

Title: 000243115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O3S
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: -1353.46478153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9180 -8.0991 -4.1543 9.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5599 -129.1931 -138.0912 -27.2579 -29.5539 -0.3538

JOB |

Energies

Energy Value Units
SCF Done: -1353.46477829 Eh
Zero-point correction 0.331153 Eh
Thermal correction to Energy 0.354393 Eh
Thermal correction to Enthalpy 0.355337 Eh
Thermal correction to Gibbs Free Energy 0.276134 Eh
Sum of electronic and zero-point Energies -1353.133626 Eh
Sum of electronic and thermal Energies -1353.110385 Eh
Sum of electronic and thermal Enthalpies -1353.109441 Eh
Sum of electronic and thermal Free Energies -1353.188644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1830 9.1494 -1.6982 9.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0048 -135.6279 -137.5042 -32.6669 19.2578 3.6701

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