GENERAL INFO

Title: 000127289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 O 2 S 1
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: -1310.54428578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0872 -2.9142 -0.6746 4.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6746 -113.7104 -132.7863 -5.3684 2.4194 1.1785

JOB |

Energies

Energy Value Units
SCF Done: -1310.54419917 Eh
Zero-point correction 0.309048 Eh
Thermal correction to Energy 0.329543 Eh
Thermal correction to Enthalpy 0.330487 Eh
Thermal correction to Gibbs Free Energy 0.259149 Eh
Sum of electronic and zero-point Energies -1310.235151 Eh
Sum of electronic and thermal Energies -1310.214656 Eh
Sum of electronic and thermal Enthalpies -1310.213712 Eh
Sum of electronic and thermal Free Energies -1310.285050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1091 2.9328 -0.4625 4.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9926 -113.1332 -132.8414 -3.9100 -2.8450 0.6376

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