GENERAL INFO

Title: 000034766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26962
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: -1030.54409979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6376 -1.8584 -0.7918 2.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3616 -77.1765 -100.0990 5.1454 -9.1692 7.3623

JOB |

Energies

Energy Value Units
SCF Done: -1030.54404390 Eh
Zero-point correction 0.240544 Eh
Thermal correction to Energy 0.257252 Eh
Thermal correction to Enthalpy 0.258196 Eh
Thermal correction to Gibbs Free Energy 0.192039 Eh
Sum of electronic and zero-point Energies -1030.303500 Eh
Sum of electronic and thermal Energies -1030.286792 Eh
Sum of electronic and thermal Enthalpies -1030.285848 Eh
Sum of electronic and thermal Free Energies -1030.352004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8416 0.7416 -0.7367 2.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3721 -88.3788 -101.5563 5.6532 0.8384 -11.1052

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