GENERAL INFO

Title: 000247032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2S
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: -1176.79108573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2677 -1.8417 0.4850 1.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8784 -110.9224 -121.0564 -3.9492 -1.6020 5.7899

JOB |

Energies

Energy Value Units
SCF Done: -1176.79106406 Eh
Zero-point correction 0.234313 Eh
Thermal correction to Energy 0.251182 Eh
Thermal correction to Enthalpy 0.252126 Eh
Thermal correction to Gibbs Free Energy 0.188630 Eh
Sum of electronic and zero-point Energies -1176.556751 Eh
Sum of electronic and thermal Energies -1176.539882 Eh
Sum of electronic and thermal Enthalpies -1176.538938 Eh
Sum of electronic and thermal Free Energies -1176.602434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2854 -1.8951 0.1640 1.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5388 -115.8257 -116.6271 3.2695 -1.2924 -7.2267

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