GENERAL INFO

Title: 000072598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 S 4
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: -1935.60023447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -3.0033 0.0063 3.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4613 -102.7974 -103.9546 -0.0010 3.5966 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1935.60021159 Eh
Zero-point correction 0.156327 Eh
Thermal correction to Energy 0.169016 Eh
Thermal correction to Enthalpy 0.169961 Eh
Thermal correction to Gibbs Free Energy 0.116232 Eh
Sum of electronic and zero-point Energies -1935.443885 Eh
Sum of electronic and thermal Energies -1935.431195 Eh
Sum of electronic and thermal Enthalpies -1935.430251 Eh
Sum of electronic and thermal Free Energies -1935.483979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 3.0038 0.0061 3.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1023 -102.8766 -104.3137 0.0006 -4.2454 -0.0080

Report data Creative Commons License
This HTML file Creative Commons License