GENERAL INFO

Title: 000226979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O3S
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: -1254.11332364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1084 -5.2717 6.3800 9.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2744 -135.2985 -121.4478 22.2390 7.2379 2.0328

JOB |

Energies

Energy Value Units
SCF Done: -1254.11330989 Eh
Zero-point correction 0.277526 Eh
Thermal correction to Energy 0.299155 Eh
Thermal correction to Enthalpy 0.300099 Eh
Thermal correction to Gibbs Free Energy 0.224123 Eh
Sum of electronic and zero-point Energies -1253.835784 Eh
Sum of electronic and thermal Energies -1253.814155 Eh
Sum of electronic and thermal Enthalpies -1253.813211 Eh
Sum of electronic and thermal Free Energies -1253.889187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0993 5.2452 -6.4078 9.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1082 -133.7042 -121.5639 -21.6973 -8.5580 2.0942

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