GENERAL INFO

Title: 000211441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O3S
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: -1278.51272555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1902 2.7634 -1.9184 4.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6022 -127.4427 -129.2351 -11.0395 17.0977 1.3246

JOB |

Energies

Energy Value Units
SCF Done: -1278.51266491 Eh
Zero-point correction 0.344234 Eh
Thermal correction to Energy 0.365647 Eh
Thermal correction to Enthalpy 0.366591 Eh
Thermal correction to Gibbs Free Energy 0.288868 Eh
Sum of electronic and zero-point Energies -1278.168431 Eh
Sum of electronic and thermal Energies -1278.147018 Eh
Sum of electronic and thermal Enthalpies -1278.146074 Eh
Sum of electronic and thermal Free Energies -1278.223797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0934 2.5403 2.2971 4.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0023 -127.7377 -130.2489 7.6197 17.1542 -1.6773

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