GENERAL INFO

Title: 000049217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -1201.46293541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7900 0.3494 1.5253 2.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6412 -126.3792 -119.8611 -1.5268 -5.0867 5.1338

JOB |

Energies

Energy Value Units
SCF Done: -1201.46284373 Eh
Zero-point correction 0.311314 Eh
Thermal correction to Energy 0.330888 Eh
Thermal correction to Enthalpy 0.331833 Eh
Thermal correction to Gibbs Free Energy 0.263431 Eh
Sum of electronic and zero-point Energies -1201.151530 Eh
Sum of electronic and thermal Energies -1201.131955 Eh
Sum of electronic and thermal Enthalpies -1201.131011 Eh
Sum of electronic and thermal Free Energies -1201.199413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4358 -0.5064 -1.8265 2.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5331 -126.6413 -118.3197 1.7250 4.3088 5.3072

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