GENERAL INFO

Title: 000114069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -1146.05456627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1131 4.6267 -0.1592 6.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7964 -105.9916 -109.4707 -27.5318 -1.4140 4.0446

JOB |

Energies

Energy Value Units
SCF Done: -1146.05453975 Eh
Zero-point correction 0.292970 Eh
Thermal correction to Energy 0.312749 Eh
Thermal correction to Enthalpy 0.313693 Eh
Thermal correction to Gibbs Free Energy 0.240245 Eh
Sum of electronic and zero-point Energies -1145.761569 Eh
Sum of electronic and thermal Energies -1145.741791 Eh
Sum of electronic and thermal Enthalpies -1145.740847 Eh
Sum of electronic and thermal Free Energies -1145.814295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0822 4.6331 0.5258 6.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7259 -105.8954 -109.9290 28.7214 0.3279 -3.7531

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