GENERAL INFO

Title: 000064588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 4 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: -1314.45001486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3715 1.6429 -1.0134 1.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9757 -133.0688 -136.0442 -13.9394 -5.4322 -4.8997

JOB |

Energies

Energy Value Units
SCF Done: -1314.45005226 Eh
Zero-point correction 0.325680 Eh
Thermal correction to Energy 0.343899 Eh
Thermal correction to Enthalpy 0.344843 Eh
Thermal correction to Gibbs Free Energy 0.279179 Eh
Sum of electronic and zero-point Energies -1314.124372 Eh
Sum of electronic and thermal Energies -1314.106153 Eh
Sum of electronic and thermal Enthalpies -1314.105209 Eh
Sum of electronic and thermal Free Energies -1314.170873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2406 -0.3648 -1.9167 1.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5919 -141.5017 -130.7768 -10.1905 -5.0145 -0.6504

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