GENERAL INFO

Title: 000028903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1029.23346364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6206 -0.5668 -0.8391 12.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0984 -88.7527 -92.7730 -14.0413 -2.7878 -7.4416

JOB |

Energies

Energy Value Units
SCF Done: -1029.23347909 Eh
Zero-point correction 0.287218 Eh
Thermal correction to Energy 0.303169 Eh
Thermal correction to Enthalpy 0.304113 Eh
Thermal correction to Gibbs Free Energy 0.243524 Eh
Sum of electronic and zero-point Energies -1028.946262 Eh
Sum of electronic and thermal Energies -1028.930311 Eh
Sum of electronic and thermal Enthalpies -1028.929366 Eh
Sum of electronic and thermal Free Energies -1028.989955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1589 -1.8985 0.5974 10.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9820 -80.7789 -99.9243 -15.6645 -1.1778 0.6404

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