GENERAL INFO

Title: 000144564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1335.90356876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -7.8614 -0.0031 7.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7974 -118.7935 -110.7613 0.0008 4.1119 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1335.90353015 Eh
Zero-point correction 0.297441 Eh
Thermal correction to Energy 0.314731 Eh
Thermal correction to Enthalpy 0.315675 Eh
Thermal correction to Gibbs Free Energy 0.252320 Eh
Sum of electronic and zero-point Energies -1335.606089 Eh
Sum of electronic and thermal Energies -1335.588799 Eh
Sum of electronic and thermal Enthalpies -1335.587855 Eh
Sum of electronic and thermal Free Energies -1335.651210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -7.8618 0.0005 7.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2862 -116.2612 -110.2713 -0.0010 5.0488 0.0012

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