GENERAL INFO

Title: 000187933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1140.88696461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8811 -0.8365 0.3075 3.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2453 -126.5382 -112.8006 1.7943 -0.6210 6.0047

JOB |

Energies

Energy Value Units
SCF Done: -1140.88699168 Eh
Zero-point correction 0.262203 Eh
Thermal correction to Energy 0.277659 Eh
Thermal correction to Enthalpy 0.278603 Eh
Thermal correction to Gibbs Free Energy 0.218696 Eh
Sum of electronic and zero-point Energies -1140.624789 Eh
Sum of electronic and thermal Energies -1140.609333 Eh
Sum of electronic and thermal Enthalpies -1140.608389 Eh
Sum of electronic and thermal Free Energies -1140.668296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8769 -0.8724 0.2572 3.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0651 -126.9942 -112.0584 2.5596 -0.6023 4.9885

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