GENERAL INFO

Title: 000020848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 6 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: -1518.63781158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6033 -2.4466 -4.2493 6.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8182 -174.2920 -148.2382 -9.6459 -20.3168 8.9305

JOB |

Energies

Energy Value Units
SCF Done: -1518.63771766 Eh
Zero-point correction 0.317654 Eh
Thermal correction to Energy 0.343199 Eh
Thermal correction to Enthalpy 0.344144 Eh
Thermal correction to Gibbs Free Energy 0.260407 Eh
Sum of electronic and zero-point Energies -1518.320064 Eh
Sum of electronic and thermal Energies -1518.294518 Eh
Sum of electronic and thermal Enthalpies -1518.293574 Eh
Sum of electronic and thermal Free Energies -1518.377310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1389 1.2108 4.2939 6.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8163 -169.8551 -147.5408 -7.1325 -21.3889 14.1572

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