GENERAL INFO

Title: 000242229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4S
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: -1004.47801899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2074 -2.3248 -0.1792 2.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6986 -94.8796 -98.3250 7.0373 -1.7423 0.0616

JOB |

Energies

Energy Value Units
SCF Done: -1004.47801249 Eh
Zero-point correction 0.208044 Eh
Thermal correction to Energy 0.223099 Eh
Thermal correction to Enthalpy 0.224043 Eh
Thermal correction to Gibbs Free Energy 0.165866 Eh
Sum of electronic and zero-point Energies -1004.269968 Eh
Sum of electronic and thermal Energies -1004.254914 Eh
Sum of electronic and thermal Enthalpies -1004.253970 Eh
Sum of electronic and thermal Free Energies -1004.312146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5829 -2.0949 0.0008 2.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0610 -92.9153 -98.4604 -11.7714 -0.0274 0.0455

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