GENERAL INFO

Title: 000160167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 O 7 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: -1557.31042807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8606 3.1448 0.6193 5.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4497 -136.2548 -148.3574 -11.2146 -1.5585 15.3960

JOB |

Energies

Energy Value Units
SCF Done: -1557.31041566 Eh
Zero-point correction 0.344421 Eh
Thermal correction to Energy 0.369924 Eh
Thermal correction to Enthalpy 0.370868 Eh
Thermal correction to Gibbs Free Energy 0.287345 Eh
Sum of electronic and zero-point Energies -1556.965994 Eh
Sum of electronic and thermal Energies -1556.940492 Eh
Sum of electronic and thermal Enthalpies -1556.939548 Eh
Sum of electronic and thermal Free Energies -1557.023071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7291 4.6177 -0.9341 5.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3964 -126.2309 -145.7135 12.7222 5.9112 -15.2627

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