GENERAL INFO

Title: 000265989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4S
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: -1043.69820106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3375 -0.6696 0.0076 3.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6199 -104.8986 -102.8444 -10.5087 0.6561 0.0369

JOB |

Energies

Energy Value Units
SCF Done: -1043.69820185 Eh
Zero-point correction 0.239590 Eh
Thermal correction to Energy 0.254425 Eh
Thermal correction to Enthalpy 0.255369 Eh
Thermal correction to Gibbs Free Energy 0.194764 Eh
Sum of electronic and zero-point Energies -1043.458612 Eh
Sum of electronic and thermal Energies -1043.443777 Eh
Sum of electronic and thermal Enthalpies -1043.442832 Eh
Sum of electronic and thermal Free Energies -1043.503438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3621 -0.5328 0.0021 3.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6884 -103.9982 -102.8468 11.0062 -0.0313 -0.0074

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