GENERAL INFO

Title: 000237932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3S
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: -1026.49074864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2032 1.2434 -0.4116 1.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8445 -92.7970 -97.8948 1.0154 -0.4496 -1.7229

JOB |

Energies

Energy Value Units
SCF Done: -1026.49074846 Eh
Zero-point correction 0.226698 Eh
Thermal correction to Energy 0.240385 Eh
Thermal correction to Enthalpy 0.241329 Eh
Thermal correction to Gibbs Free Energy 0.184666 Eh
Sum of electronic and zero-point Energies -1026.264051 Eh
Sum of electronic and thermal Energies -1026.250363 Eh
Sum of electronic and thermal Enthalpies -1026.249419 Eh
Sum of electronic and thermal Free Energies -1026.306083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2058 1.3091 0.0249 1.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8201 -92.1154 -98.4287 -1.0075 -0.0502 -0.1415

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