GENERAL INFO

Title: 000272800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O2S
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: -1241.41286920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6292 6.1493 -1.1159 6.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8872 -144.9155 -123.7425 14.8753 -10.7115 1.0277

JOB |

Energies

Energy Value Units
SCF Done: -1241.41279713 Eh
Zero-point correction 0.344657 Eh
Thermal correction to Energy 0.365990 Eh
Thermal correction to Enthalpy 0.366935 Eh
Thermal correction to Gibbs Free Energy 0.289537 Eh
Sum of electronic and zero-point Energies -1241.068140 Eh
Sum of electronic and thermal Energies -1241.046807 Eh
Sum of electronic and thermal Enthalpies -1241.045863 Eh
Sum of electronic and thermal Free Energies -1241.123260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5905 5.7853 -1.2372 6.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5335 -135.6139 -127.7158 -21.7128 2.0136 4.0509

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