GENERAL INFO

Title: 000276698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2OS
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: -1047.51238462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0523 -1.0795 -0.7620 1.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7604 -100.9908 -100.8066 -5.1952 -4.3229 -2.8424

JOB |

Energies

Energy Value Units
SCF Done: -1047.51237118 Eh
Zero-point correction 0.235313 Eh
Thermal correction to Energy 0.249991 Eh
Thermal correction to Enthalpy 0.250935 Eh
Thermal correction to Gibbs Free Energy 0.191664 Eh
Sum of electronic and zero-point Energies -1047.277058 Eh
Sum of electronic and thermal Energies -1047.262380 Eh
Sum of electronic and thermal Enthalpies -1047.261436 Eh
Sum of electronic and thermal Free Energies -1047.320707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6933 -1.3164 -0.7997 1.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6516 -103.9619 -101.0978 -2.9543 -3.1975 -4.3007

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