GENERAL INFO

Title: 000020019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -1259.74196239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 3.9898 -0.0022 3.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6702 -98.8140 -94.6904 -0.0046 -7.6546 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1259.74196775 Eh
Zero-point correction 0.282526 Eh
Thermal correction to Energy 0.299774 Eh
Thermal correction to Enthalpy 0.300718 Eh
Thermal correction to Gibbs Free Energy 0.233057 Eh
Sum of electronic and zero-point Energies -1259.459442 Eh
Sum of electronic and thermal Energies -1259.442194 Eh
Sum of electronic and thermal Enthalpies -1259.441250 Eh
Sum of electronic and thermal Free Energies -1259.508910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 3.9898 -0.0082 3.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8310 -96.5545 -94.5292 -0.0155 -7.6106 0.0050

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