GENERAL INFO

Title: 000068590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43383
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: -1310.53820497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0551 -2.3850 -2.3922 3.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4402 -127.7433 -123.4976 -4.0185 5.4786 -0.7560

JOB |

Energies

Energy Value Units
SCF Done: -1310.53818180 Eh
Zero-point correction 0.306084 Eh
Thermal correction to Energy 0.328434 Eh
Thermal correction to Enthalpy 0.329378 Eh
Thermal correction to Gibbs Free Energy 0.253169 Eh
Sum of electronic and zero-point Energies -1310.232098 Eh
Sum of electronic and thermal Energies -1310.209748 Eh
Sum of electronic and thermal Enthalpies -1310.208804 Eh
Sum of electronic and thermal Free Energies -1310.285013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4442 -1.3883 2.9177 3.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5934 -127.7613 -123.8295 4.9499 4.7694 1.5968

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