GENERAL INFO

Title: 000028187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 1 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: -955.339059225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3584 -4.8081 0.4190 5.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0665 -102.1046 -87.6831 -7.9216 0.4173 2.7696

JOB |

Energies

Energy Value Units
SCF Done: -955.339031939 Eh
Zero-point correction 0.236556 Eh
Thermal correction to Energy 0.251517 Eh
Thermal correction to Enthalpy 0.252461 Eh
Thermal correction to Gibbs Free Energy 0.191750 Eh
Sum of electronic and zero-point Energies -955.102476 Eh
Sum of electronic and thermal Energies -955.087515 Eh
Sum of electronic and thermal Enthalpies -955.086571 Eh
Sum of electronic and thermal Free Energies -955.147282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6020 -4.7075 0.6440 5.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2273 -99.6388 -87.4367 9.1762 -0.9508 1.1307

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