GENERAL INFO

Title: 000280548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O4S
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: -1330.48700606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3261 -5.8247 4.6261 7.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5144 -136.6593 -115.2408 -5.1749 14.5425 5.4214

JOB |

Energies

Energy Value Units
SCF Done: -1330.48697674 Eh
Zero-point correction 0.308761 Eh
Thermal correction to Energy 0.330703 Eh
Thermal correction to Enthalpy 0.331648 Eh
Thermal correction to Gibbs Free Energy 0.256102 Eh
Sum of electronic and zero-point Energies -1330.178215 Eh
Sum of electronic and thermal Energies -1330.156273 Eh
Sum of electronic and thermal Enthalpies -1330.155329 Eh
Sum of electronic and thermal Free Energies -1330.230875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6687 6.3112 4.2565 7.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1281 -115.9554 -131.1573 17.2644 3.5879 -7.9561

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