GENERAL INFO

Title: 000019226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1184.02733063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0539 2.9964 3.4836 5.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1698 -110.5435 -117.5962 25.4104 -7.4601 -1.8761

JOB |

Energies

Energy Value Units
SCF Done: -1184.02736499 Eh
Zero-point correction 0.297368 Eh
Thermal correction to Energy 0.317800 Eh
Thermal correction to Enthalpy 0.318745 Eh
Thermal correction to Gibbs Free Energy 0.246824 Eh
Sum of electronic and zero-point Energies -1183.729997 Eh
Sum of electronic and thermal Energies -1183.709565 Eh
Sum of electronic and thermal Enthalpies -1183.708620 Eh
Sum of electronic and thermal Free Energies -1183.780541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2224 3.5175 2.8319 5.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7075 -109.8002 -116.6039 20.7036 -13.1749 -3.2905

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