GENERAL INFO

Title: 000264539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O2S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1234.50116939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5741 -1.1361 1.1991 4.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9944 -121.3187 -124.9489 2.5267 7.1542 4.4605

JOB |

Energies

Energy Value Units
SCF Done: -1234.50112822 Eh
Zero-point correction 0.295281 Eh
Thermal correction to Energy 0.314867 Eh
Thermal correction to Enthalpy 0.315811 Eh
Thermal correction to Gibbs Free Energy 0.247144 Eh
Sum of electronic and zero-point Energies -1234.205847 Eh
Sum of electronic and thermal Energies -1234.186261 Eh
Sum of electronic and thermal Enthalpies -1234.185317 Eh
Sum of electronic and thermal Free Energies -1234.253985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4961 1.6694 0.8101 4.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0078 -126.2612 -118.3308 -1.2066 -7.8668 -2.9929

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