GENERAL INFO

Title: 000245222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4S2
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: -1402.43187290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2827 1.2452 -2.2924 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2377 -115.7947 -112.0087 4.9772 8.1172 0.4023

JOB |

Energies

Energy Value Units
SCF Done: -1402.43182337 Eh
Zero-point correction 0.212779 Eh
Thermal correction to Energy 0.227729 Eh
Thermal correction to Enthalpy 0.228673 Eh
Thermal correction to Gibbs Free Energy 0.168591 Eh
Sum of electronic and zero-point Energies -1402.219045 Eh
Sum of electronic and thermal Energies -1402.204095 Eh
Sum of electronic and thermal Enthalpies -1402.203151 Eh
Sum of electronic and thermal Free Energies -1402.263232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4098 1.2335 2.1064 4.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0432 -114.5690 -111.1670 -5.5516 8.6659 0.3885

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