GENERAL INFO

Title: 000186717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 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: -1216.01379977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6250 -2.3013 -0.5599 4.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8962 -130.8164 -118.2729 -5.2987 -5.8991 6.7466

JOB |

Energies

Energy Value Units
SCF Done: -1216.01379771 Eh
Zero-point correction 0.266745 Eh
Thermal correction to Energy 0.283843 Eh
Thermal correction to Enthalpy 0.284787 Eh
Thermal correction to Gibbs Free Energy 0.221133 Eh
Sum of electronic and zero-point Energies -1215.747052 Eh
Sum of electronic and thermal Energies -1215.729955 Eh
Sum of electronic and thermal Enthalpies -1215.729010 Eh
Sum of electronic and thermal Free Energies -1215.792665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5748 -2.3307 -0.7320 4.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3752 -131.4250 -117.4093 -3.4924 -6.4767 5.6435

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