GENERAL INFO

Title: 000182687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113801
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: -955.392045569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7347 -0.8447 0.3840 2.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8276 -88.1609 -94.8697 -0.5507 2.2112 3.7636

JOB |

Energies

Energy Value Units
SCF Done: -955.392053488 Eh
Zero-point correction 0.236625 Eh
Thermal correction to Energy 0.251808 Eh
Thermal correction to Enthalpy 0.252752 Eh
Thermal correction to Gibbs Free Energy 0.192363 Eh
Sum of electronic and zero-point Energies -955.155429 Eh
Sum of electronic and thermal Energies -955.140246 Eh
Sum of electronic and thermal Enthalpies -955.139302 Eh
Sum of electronic and thermal Free Energies -955.199691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6912 0.9793 -0.3707 2.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9178 -88.2309 -94.8289 1.3166 -1.8971 3.9568

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