GENERAL INFO

Title: 000262419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O2S
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: -1272.55388820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4465 -0.5491 -0.0550 5.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9794 -131.4288 -125.3850 -2.1352 -0.7463 0.6758

JOB |

Energies

Energy Value Units
SCF Done: -1272.55388655 Eh
Zero-point correction 0.305535 Eh
Thermal correction to Energy 0.324958 Eh
Thermal correction to Enthalpy 0.325902 Eh
Thermal correction to Gibbs Free Energy 0.256544 Eh
Sum of electronic and zero-point Energies -1272.248352 Eh
Sum of electronic and thermal Energies -1272.228929 Eh
Sum of electronic and thermal Enthalpies -1272.227985 Eh
Sum of electronic and thermal Free Energies -1272.297343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4480 0.5358 -0.0469 5.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8351 -131.3489 -125.3956 2.5709 0.5050 0.5213

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