GENERAL INFO

Title: 000264726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5OS
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: -1213.34543126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3053 1.4320 0.5692 2.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8478 -124.5169 -119.2126 -2.0373 -15.8307 4.3875

JOB |

Energies

Energy Value Units
SCF Done: -1213.34542585 Eh
Zero-point correction 0.288273 Eh
Thermal correction to Energy 0.306200 Eh
Thermal correction to Enthalpy 0.307144 Eh
Thermal correction to Gibbs Free Energy 0.239456 Eh
Sum of electronic and zero-point Energies -1213.057153 Eh
Sum of electronic and thermal Energies -1213.039226 Eh
Sum of electronic and thermal Enthalpies -1213.038282 Eh
Sum of electronic and thermal Free Energies -1213.105970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3469 1.1852 -0.9267 2.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5076 -125.9974 -117.2817 -2.3884 -16.1045 -1.9957

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