GENERAL INFO

Title: 000208258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1143.57858239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1067 -1.0279 1.6632 4.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3972 -117.5652 -115.8563 -3.7532 1.2810 6.9030

JOB |

Energies

Energy Value Units
SCF Done: -1143.57858194 Eh
Zero-point correction 0.249584 Eh
Thermal correction to Energy 0.266829 Eh
Thermal correction to Enthalpy 0.267773 Eh
Thermal correction to Gibbs Free Energy 0.203788 Eh
Sum of electronic and zero-point Energies -1143.328998 Eh
Sum of electronic and thermal Energies -1143.311753 Eh
Sum of electronic and thermal Enthalpies -1143.310809 Eh
Sum of electronic and thermal Free Energies -1143.374794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1395 1.0753 -1.5474 4.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8424 -118.3411 -114.5411 3.8435 -1.5068 6.4962

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