GENERAL INFO

Title: 000078262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 2 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: -1030.55616730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3759 -0.7236 -0.0693 0.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5346 -84.3270 -98.3711 3.3348 0.3376 0.0311

JOB |

Energies

Energy Value Units
SCF Done: -1030.55611886 Eh
Zero-point correction 0.243081 Eh
Thermal correction to Energy 0.258269 Eh
Thermal correction to Enthalpy 0.259213 Eh
Thermal correction to Gibbs Free Energy 0.200287 Eh
Sum of electronic and zero-point Energies -1030.313038 Eh
Sum of electronic and thermal Energies -1030.297850 Eh
Sum of electronic and thermal Enthalpies -1030.296906 Eh
Sum of electronic and thermal Free Energies -1030.355832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2724 -0.7679 0.0780 0.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5850 -85.2023 -98.3876 -3.9624 0.0976 0.1203

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