GENERAL INFO

Title: 000049182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 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: -1162.21784796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5192 -2.3466 0.9588 2.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3185 -115.4095 -118.9045 -0.6823 6.2819 -0.4060

JOB |

Energies

Energy Value Units
SCF Done: -1162.21783895 Eh
Zero-point correction 0.284211 Eh
Thermal correction to Energy 0.303478 Eh
Thermal correction to Enthalpy 0.304422 Eh
Thermal correction to Gibbs Free Energy 0.234761 Eh
Sum of electronic and zero-point Energies -1161.933628 Eh
Sum of electronic and thermal Energies -1161.914361 Eh
Sum of electronic and thermal Enthalpies -1161.913417 Eh
Sum of electronic and thermal Free Energies -1161.983078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2393 -1.5951 -1.0846 2.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8752 -114.1587 -119.3470 4.6200 4.2768 2.3923

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