GENERAL INFO

Title: 000169814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102686
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: -1145.95129019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7042 -2.4233 -2.9490 4.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3396 -105.9631 -117.1975 -0.3139 -12.8321 -2.6913

JOB |

Energies

Energy Value Units
SCF Done: -1145.95130137 Eh
Zero-point correction 0.291759 Eh
Thermal correction to Energy 0.311873 Eh
Thermal correction to Enthalpy 0.312817 Eh
Thermal correction to Gibbs Free Energy 0.239264 Eh
Sum of electronic and zero-point Energies -1145.659543 Eh
Sum of electronic and thermal Energies -1145.639429 Eh
Sum of electronic and thermal Enthalpies -1145.638485 Eh
Sum of electronic and thermal Free Energies -1145.712037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7158 2.3626 2.9910 4.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0073 -106.1498 -117.3648 -0.8231 11.6262 -2.7214

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