GENERAL INFO

Title: 000236576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2OS
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: -1046.35883183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3230 0.6620 1.6367 3.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0063 -97.3083 -98.4570 11.8093 5.7066 -0.7320

JOB |

Energies

Energy Value Units
SCF Done: -1046.35881277 Eh
Zero-point correction 0.214778 Eh
Thermal correction to Energy 0.230035 Eh
Thermal correction to Enthalpy 0.230980 Eh
Thermal correction to Gibbs Free Energy 0.169919 Eh
Sum of electronic and zero-point Energies -1046.144035 Eh
Sum of electronic and thermal Energies -1046.128777 Eh
Sum of electronic and thermal Enthalpies -1046.127833 Eh
Sum of electronic and thermal Free Energies -1046.188893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3893 0.9446 1.3345 3.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7492 -96.9426 -97.5270 11.5407 1.6967 0.0627

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