GENERAL INFO

Title: 000090320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 4 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: -1448.26050219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3478 2.5711 0.1911 9.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6609 -142.6393 -145.6626 -3.8890 -14.7214 -5.0251

JOB |

Energies

Energy Value Units
SCF Done: -1448.26050973 Eh
Zero-point correction 0.307628 Eh
Thermal correction to Energy 0.331251 Eh
Thermal correction to Enthalpy 0.332195 Eh
Thermal correction to Gibbs Free Energy 0.253843 Eh
Sum of electronic and zero-point Energies -1447.952882 Eh
Sum of electronic and thermal Energies -1447.929259 Eh
Sum of electronic and thermal Enthalpies -1447.928315 Eh
Sum of electronic and thermal Free Energies -1448.006666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3341 2.0583 1.6339 9.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4058 -139.7752 -150.5969 3.3371 -16.1505 -2.2883

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