GENERAL INFO

Title: 000217027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N4O2S
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: -1235.43542539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1365 -4.1190 -2.3576 7.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8666 -121.8693 -120.8643 -15.6162 2.1514 -3.7122

JOB |

Energies

Energy Value Units
SCF Done: -1235.43524325 Eh
Zero-point correction 0.316548 Eh
Thermal correction to Energy 0.335025 Eh
Thermal correction to Enthalpy 0.335969 Eh
Thermal correction to Gibbs Free Energy 0.269775 Eh
Sum of electronic and zero-point Energies -1235.118695 Eh
Sum of electronic and thermal Energies -1235.100219 Eh
Sum of electronic and thermal Enthalpies -1235.099274 Eh
Sum of electronic and thermal Free Energies -1235.165468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9628 4.9346 -0.5304 7.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7854 -126.0251 -119.3151 11.5350 -10.9980 0.6057

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