GENERAL INFO

Title: 000013736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1102.97735004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3076 -3.1017 -0.0023 3.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
21.6415 -89.9988 -116.2074 -5.3842 0.0186 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1102.97734796 Eh
Zero-point correction 0.252857 Eh
Thermal correction to Energy 0.268902 Eh
Thermal correction to Enthalpy 0.269846 Eh
Thermal correction to Gibbs Free Energy 0.209563 Eh
Sum of electronic and zero-point Energies -1102.724490 Eh
Sum of electronic and thermal Energies -1102.708446 Eh
Sum of electronic and thermal Enthalpies -1102.707502 Eh
Sum of electronic and thermal Free Energies -1102.767785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5531 -2.3704 -0.0001 2.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
21.7074 -90.8538 -116.2074 5.2147 0.0188 0.0018

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