GENERAL INFO

Title: 000045764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1379.37888394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4550 -3.1790 -1.5401 3.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
109.1179 -95.1903 -99.3899 6.3037 13.3550 3.4663

JOB |

Energies

Energy Value Units
SCF Done: -1379.37876939 Eh
Zero-point correction 0.415975 Eh
Thermal correction to Energy 0.438801 Eh
Thermal correction to Enthalpy 0.439745 Eh
Thermal correction to Gibbs Free Energy 0.360449 Eh
Sum of electronic and zero-point Energies -1378.962794 Eh
Sum of electronic and thermal Energies -1378.939968 Eh
Sum of electronic and thermal Enthalpies -1378.939024 Eh
Sum of electronic and thermal Free Energies -1379.018321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0305 2.0281 2.2319 3.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
109.6434 -94.3773 -101.1064 -9.6511 -2.5986 -0.0472

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