GENERAL INFO

Title: 000295251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2OS
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: -1123.66689895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7350 -4.2654 -1.2358 4.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6947 -98.7504 -119.3872 2.5506 -10.7570 -2.8328

JOB |

Energies

Energy Value Units
SCF Done: -1123.66689845 Eh
Zero-point correction 0.249113 Eh
Thermal correction to Energy 0.265356 Eh
Thermal correction to Enthalpy 0.266301 Eh
Thermal correction to Gibbs Free Energy 0.203210 Eh
Sum of electronic and zero-point Energies -1123.417786 Eh
Sum of electronic and thermal Energies -1123.401542 Eh
Sum of electronic and thermal Enthalpies -1123.400598 Eh
Sum of electronic and thermal Free Energies -1123.463688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7258 4.0262 1.8819 4.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1880 -98.6414 -119.6018 -6.0616 9.3517 0.3842

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