GENERAL INFO

Title: 000041694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 O 3 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: -1255.25555927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5830 -6.1062 -3.0227 10.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8566 -108.5561 -125.9556 -18.9009 16.4337 -4.0750

JOB |

Energies

Energy Value Units
SCF Done: -1255.25553920 Eh
Zero-point correction 0.301263 Eh
Thermal correction to Energy 0.322934 Eh
Thermal correction to Enthalpy 0.323878 Eh
Thermal correction to Gibbs Free Energy 0.249354 Eh
Sum of electronic and zero-point Energies -1254.954276 Eh
Sum of electronic and thermal Energies -1254.932605 Eh
Sum of electronic and thermal Enthalpies -1254.931661 Eh
Sum of electronic and thermal Free Energies -1255.006185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4552 6.1277 -3.3242 10.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3224 -109.9023 -126.3978 -22.7949 -14.6766 2.8803

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