GENERAL INFO

Title: 000194597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 4 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1234.56979443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9742 -0.9301 -1.3017 4.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4534 -108.2335 -107.0332 12.2249 -4.4908 1.9905

JOB |

Energies

Energy Value Units
SCF Done: -1234.56979883 Eh
Zero-point correction 0.293509 Eh
Thermal correction to Energy 0.312468 Eh
Thermal correction to Enthalpy 0.313412 Eh
Thermal correction to Gibbs Free Energy 0.245173 Eh
Sum of electronic and zero-point Energies -1234.276290 Eh
Sum of electronic and thermal Energies -1234.257331 Eh
Sum of electronic and thermal Enthalpies -1234.256387 Eh
Sum of electronic and thermal Free Energies -1234.324626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0338 0.4208 -0.9476 3.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6514 -111.7098 -106.0389 6.7643 -2.0954 -0.7419

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