GENERAL INFO

Title: 000195500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 5 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: -1427.66465778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8508 -2.7004 2.3720 4.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9692 -146.4743 -137.7045 0.5224 -13.4304 4.1056

JOB |

Energies

Energy Value Units
SCF Done: -1427.66463457 Eh
Zero-point correction 0.328512 Eh
Thermal correction to Energy 0.353017 Eh
Thermal correction to Enthalpy 0.353961 Eh
Thermal correction to Gibbs Free Energy 0.270341 Eh
Sum of electronic and zero-point Energies -1427.336122 Eh
Sum of electronic and thermal Energies -1427.311618 Eh
Sum of electronic and thermal Enthalpies -1427.310674 Eh
Sum of electronic and thermal Free Energies -1427.394293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2521 1.4723 -3.0166 4.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7823 -140.6178 -141.7901 10.6630 9.2985 6.8394

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