GENERAL INFO

Title: 000293550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190493
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: -1254.11172178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0177 2.9580 -5.2090 9.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5970 -106.9509 -123.9346 -12.8724 16.0933 6.0719

JOB |

Energies

Energy Value Units
SCF Done: -1254.11174638 Eh
Zero-point correction 0.280351 Eh
Thermal correction to Energy 0.300747 Eh
Thermal correction to Enthalpy 0.301691 Eh
Thermal correction to Gibbs Free Energy 0.230147 Eh
Sum of electronic and zero-point Energies -1253.831395 Eh
Sum of electronic and thermal Energies -1253.811000 Eh
Sum of electronic and thermal Enthalpies -1253.810056 Eh
Sum of electronic and thermal Free Energies -1253.881599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0712 2.6295 5.3109 9.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8002 -105.0874 -124.6521 10.7559 15.3970 -5.1330

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