GENERAL INFO

Title: 000035064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 6 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: -1113.74879966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9366 5.4797 0.1735 6.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8650 -114.7316 -104.0377 -11.3187 -2.3303 0.6967

JOB |

Energies

Energy Value Units
SCF Done: -1113.74878393 Eh
Zero-point correction 0.216281 Eh
Thermal correction to Energy 0.234126 Eh
Thermal correction to Enthalpy 0.235070 Eh
Thermal correction to Gibbs Free Energy 0.167281 Eh
Sum of electronic and zero-point Energies -1113.532503 Eh
Sum of electronic and thermal Energies -1113.514658 Eh
Sum of electronic and thermal Enthalpies -1113.513714 Eh
Sum of electronic and thermal Free Energies -1113.581503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1890 -5.3360 -0.2031 6.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8686 -112.2049 -104.2735 -11.8613 1.1941 -1.3540

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