GENERAL INFO

Title: 000144468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1105.53127715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8298 1.4193 3.1188 4.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7450 -105.8416 -101.6035 7.9220 -10.4006 -6.1468

JOB |

Energies

Energy Value Units
SCF Done: -1105.53125505 Eh
Zero-point correction 0.238832 Eh
Thermal correction to Energy 0.256012 Eh
Thermal correction to Enthalpy 0.256956 Eh
Thermal correction to Gibbs Free Energy 0.192308 Eh
Sum of electronic and zero-point Energies -1105.292423 Eh
Sum of electronic and thermal Energies -1105.275243 Eh
Sum of electronic and thermal Enthalpies -1105.274299 Eh
Sum of electronic and thermal Free Energies -1105.338947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7430 1.0532 -3.3339 4.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3395 -106.7781 -103.9289 -6.3444 -9.5508 3.9077

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