GENERAL INFO

Title: 000253865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O2S
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: -1234.48874144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4884 -0.1478 0.0143 5.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3782 -126.7851 -121.1531 -1.5006 0.0024 -0.0320

JOB |

Energies

Energy Value Units
SCF Done: -1234.48874198 Eh
Zero-point correction 0.296560 Eh
Thermal correction to Energy 0.317026 Eh
Thermal correction to Enthalpy 0.317970 Eh
Thermal correction to Gibbs Free Energy 0.245498 Eh
Sum of electronic and zero-point Energies -1234.192182 Eh
Sum of electronic and thermal Energies -1234.171716 Eh
Sum of electronic and thermal Enthalpies -1234.170772 Eh
Sum of electronic and thermal Free Energies -1234.243244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4874 0.1829 0.0001 5.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2150 -126.7382 -121.1530 -1.9159 -0.0076 0.0015

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