GENERAL INFO

Title: 000239839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O3S
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: -1384.33217306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6742 -10.5171 -0.1462 13.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0603 -142.6041 -149.7827 18.2678 3.0571 -3.5256

JOB |

Energies

Energy Value Units
SCF Done: -1384.33222363 Eh
Zero-point correction 0.284466 Eh
Thermal correction to Energy 0.306676 Eh
Thermal correction to Enthalpy 0.307620 Eh
Thermal correction to Gibbs Free Energy 0.231049 Eh
Sum of electronic and zero-point Energies -1384.047758 Eh
Sum of electronic and thermal Energies -1384.025548 Eh
Sum of electronic and thermal Enthalpies -1384.024603 Eh
Sum of electronic and thermal Free Energies -1384.101174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5550 -9.6968 -0.7464 13.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1845 -134.3379 -150.1949 20.1166 2.0974 -3.5653

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