GENERAL INFO

Title: 000226978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143566
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: -1254.10709399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8926 -2.9675 -4.8113 6.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6141 -124.2449 -124.3111 27.3925 -9.6371 -4.8472

JOB |

Energies

Energy Value Units
SCF Done: -1254.10708713 Eh
Zero-point correction 0.277914 Eh
Thermal correction to Energy 0.299332 Eh
Thermal correction to Enthalpy 0.300276 Eh
Thermal correction to Gibbs Free Energy 0.223659 Eh
Sum of electronic and zero-point Energies -1253.829173 Eh
Sum of electronic and thermal Energies -1253.807755 Eh
Sum of electronic and thermal Enthalpies -1253.806811 Eh
Sum of electronic and thermal Free Energies -1253.883428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5708 4.0076 -4.9428 6.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2222 -137.3477 -123.8989 13.1335 11.9357 2.1560

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