GENERAL INFO

Title: 000052554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -973.567862691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5531 -2.3078 -0.4340 3.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6032 -88.5685 -98.1147 -1.0542 -4.7807 6.2372

JOB |

Energies

Energy Value Units
SCF Done: -973.567864010 Eh
Zero-point correction 0.254543 Eh
Thermal correction to Energy 0.269820 Eh
Thermal correction to Enthalpy 0.270764 Eh
Thermal correction to Gibbs Free Energy 0.208420 Eh
Sum of electronic and zero-point Energies -973.313321 Eh
Sum of electronic and thermal Energies -973.298044 Eh
Sum of electronic and thermal Enthalpies -973.297100 Eh
Sum of electronic and thermal Free Energies -973.359444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6622 -2.1013 -0.7277 3.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8340 -90.0862 -96.5222 -3.0479 -5.4728 6.8144

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