GENERAL INFO

Title: 000090694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 S 2
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: -1372.75180767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.1550 0.0016 1.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5518 -110.8967 -112.8274 -0.0183 -33.4624 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1372.75159864 Eh
Zero-point correction 0.280565 Eh
Thermal correction to Energy 0.297724 Eh
Thermal correction to Enthalpy 0.298669 Eh
Thermal correction to Gibbs Free Energy 0.227907 Eh
Sum of electronic and zero-point Energies -1372.471034 Eh
Sum of electronic and thermal Energies -1372.453874 Eh
Sum of electronic and thermal Enthalpies -1372.452930 Eh
Sum of electronic and thermal Free Energies -1372.523692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0013 1.1552 1.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5718 -103.8021 -111.0966 -25.8973 -0.0055 0.0020

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