GENERAL INFO

Title: 000271058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N8OS
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: -1374.46769651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0705 -1.0605 0.9248 1.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5445 -126.4090 -129.8579 -8.8882 8.5673 -12.2164

JOB |

Energies

Energy Value Units
SCF Done: -1374.46774661 Eh
Zero-point correction 0.247176 Eh
Thermal correction to Energy 0.266557 Eh
Thermal correction to Enthalpy 0.267502 Eh
Thermal correction to Gibbs Free Energy 0.198468 Eh
Sum of electronic and zero-point Energies -1374.220571 Eh
Sum of electronic and thermal Energies -1374.201189 Eh
Sum of electronic and thermal Enthalpies -1374.200245 Eh
Sum of electronic and thermal Free Energies -1374.269278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0364 -1.4323 0.0345 1.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7766 -116.7750 -140.4856 -11.6217 0.0741 0.0072

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