GENERAL INFO

Title: 000114341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 2 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: -1178.96955091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4994 6.5053 -1.8854 10.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6938 -124.1594 -116.4017 14.1065 7.8473 3.7641

JOB |

Energies

Energy Value Units
SCF Done: -1178.96952685 Eh
Zero-point correction 0.276098 Eh
Thermal correction to Energy 0.296249 Eh
Thermal correction to Enthalpy 0.297193 Eh
Thermal correction to Gibbs Free Energy 0.223746 Eh
Sum of electronic and zero-point Energies -1178.693429 Eh
Sum of electronic and thermal Energies -1178.673278 Eh
Sum of electronic and thermal Enthalpies -1178.672333 Eh
Sum of electronic and thermal Free Energies -1178.745780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4044 -3.9542 -3.7463 10.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9481 -115.7857 -120.1994 18.9128 -0.3880 -4.8467

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