GENERAL INFO

Title: 000274312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2OS
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: -1084.42259303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3296 0.9758 -0.0599 1.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1902 -115.7354 -109.1312 -9.7754 1.3744 -2.0468

JOB |

Energies

Energy Value Units
SCF Done: -1084.42258418 Eh
Zero-point correction 0.223846 Eh
Thermal correction to Energy 0.237977 Eh
Thermal correction to Enthalpy 0.238922 Eh
Thermal correction to Gibbs Free Energy 0.181475 Eh
Sum of electronic and zero-point Energies -1084.198739 Eh
Sum of electronic and thermal Energies -1084.184607 Eh
Sum of electronic and thermal Enthalpies -1084.183663 Eh
Sum of electronic and thermal Free Energies -1084.241110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2742 -1.0490 0.0139 1.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5280 -116.5156 -109.5653 -7.5327 -0.2620 2.4592

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