GENERAL INFO

Title: 000015935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 O 3 S 1
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: -1333.81844910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0404 2.7436 6.6761 7.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8189 -160.2284 -135.9026 -10.8981 14.1117 -10.3653

JOB |

Energies

Energy Value Units
SCF Done: -1333.81840049 Eh
Zero-point correction 0.357733 Eh
Thermal correction to Energy 0.382401 Eh
Thermal correction to Enthalpy 0.383345 Eh
Thermal correction to Gibbs Free Energy 0.298246 Eh
Sum of electronic and zero-point Energies -1333.460667 Eh
Sum of electronic and thermal Energies -1333.436000 Eh
Sum of electronic and thermal Enthalpies -1333.435056 Eh
Sum of electronic and thermal Free Energies -1333.520154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5152 -4.1652 -5.6245 7.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8285 -163.1263 -134.1236 7.7429 -14.1290 -3.0070

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