GENERAL INFO

Title: 000231440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4S
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: -1005.62734517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0805 -0.1975 0.0009 2.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1364 -100.8853 -98.1738 3.0848 0.0266 -0.0157

JOB |

Energies

Energy Value Units
SCF Done: -1005.62734541 Eh
Zero-point correction 0.232453 Eh
Thermal correction to Energy 0.247417 Eh
Thermal correction to Enthalpy 0.248362 Eh
Thermal correction to Gibbs Free Energy 0.187871 Eh
Sum of electronic and zero-point Energies -1005.394893 Eh
Sum of electronic and thermal Energies -1005.379928 Eh
Sum of electronic and thermal Enthalpies -1005.378984 Eh
Sum of electronic and thermal Free Energies -1005.439475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0808 0.1943 0.0000 2.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3382 -100.8432 -98.1737 2.9842 0.0025 0.0014

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