GENERAL INFO

Title: 000117067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1221.26428000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6371 2.7540 -1.6523 11.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8760 -88.5947 -120.8331 3.9124 7.9875 3.2116

JOB |

Energies

Energy Value Units
SCF Done: -1221.26419587 Eh
Zero-point correction 0.296639 Eh
Thermal correction to Energy 0.316101 Eh
Thermal correction to Enthalpy 0.317045 Eh
Thermal correction to Gibbs Free Energy 0.245374 Eh
Sum of electronic and zero-point Energies -1220.967557 Eh
Sum of electronic and thermal Energies -1220.948095 Eh
Sum of electronic and thermal Enthalpies -1220.947151 Eh
Sum of electronic and thermal Free Energies -1221.018822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3045 2.0412 1.8726 13.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5597 -88.7924 -121.2088 -4.8326 6.5585 -0.7271

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