GENERAL INFO

Title: 000270338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CH6N2O4S2
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: -1247.18916880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -0.0271 6.0990 6.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5575 -78.4085 -74.7462 -5.9368 -0.0268 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -1247.18917145 Eh
Zero-point correction 0.090847 Eh
Thermal correction to Energy 0.103621 Eh
Thermal correction to Enthalpy 0.104565 Eh
Thermal correction to Gibbs Free Energy 0.050923 Eh
Sum of electronic and zero-point Energies -1247.098324 Eh
Sum of electronic and thermal Energies -1247.085551 Eh
Sum of electronic and thermal Enthalpies -1247.084606 Eh
Sum of electronic and thermal Free Energies -1247.138249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -0.0110 6.0989 6.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5811 -76.3846 -76.8675 -9.6741 -0.0166 -0.0028

Report data Creative Commons License
This HTML file Creative Commons License