GENERAL INFO

Title: 000004250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1425
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: -973.531940759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3974 1.4140 0.3827 2.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3201 -91.8573 -101.3784 -6.3330 -0.6525 -0.7978

JOB |

Energies

Energy Value Units
SCF Done: -973.531971816 Eh
Zero-point correction 0.254087 Eh
Thermal correction to Energy 0.269770 Eh
Thermal correction to Enthalpy 0.270714 Eh
Thermal correction to Gibbs Free Energy 0.209220 Eh
Sum of electronic and zero-point Energies -973.277885 Eh
Sum of electronic and thermal Energies -973.262202 Eh
Sum of electronic and thermal Enthalpies -973.261258 Eh
Sum of electronic and thermal Free Energies -973.322751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3544 -1.4443 -0.4219 2.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5315 -91.6326 -101.4222 6.9136 0.4208 -0.3993

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