GENERAL INFO

Title: 000225086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O4S2
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: -1704.30641080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4618 -0.0721 2.6438 2.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2987 -153.0382 -135.7930 1.4406 -1.8280 -8.8202

JOB |

Energies

Energy Value Units
SCF Done: -1704.30637167 Eh
Zero-point correction 0.252235 Eh
Thermal correction to Energy 0.273060 Eh
Thermal correction to Enthalpy 0.274004 Eh
Thermal correction to Gibbs Free Energy 0.196676 Eh
Sum of electronic and zero-point Energies -1704.054136 Eh
Sum of electronic and thermal Energies -1704.033312 Eh
Sum of electronic and thermal Enthalpies -1704.032368 Eh
Sum of electronic and thermal Free Energies -1704.109696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5558 0.7187 -2.5271 2.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2236 -156.0991 -132.7879 -0.3004 -2.9695 1.5828

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