GENERAL INFO

Title: 000199043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 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: -1003.19924055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8030 0.2267 -0.1321 0.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5882 -94.3741 -96.8326 -20.9773 0.0936 -3.7719

JOB |

Energies

Energy Value Units
SCF Done: -1003.19924423 Eh
Zero-point correction 0.186619 Eh
Thermal correction to Energy 0.200338 Eh
Thermal correction to Enthalpy 0.201282 Eh
Thermal correction to Gibbs Free Energy 0.143267 Eh
Sum of electronic and zero-point Energies -1003.012625 Eh
Sum of electronic and thermal Energies -1002.998906 Eh
Sum of electronic and thermal Enthalpies -1002.997962 Eh
Sum of electronic and thermal Free Energies -1003.055977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7939 -0.2756 0.0849 0.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0699 -91.8888 -96.2016 20.2170 -4.9470 -2.0724

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