GENERAL INFO

Title: 000266333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2N4O2S2
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: -1356.38611452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7771 0.9665 -0.8103 1.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9713 -82.9436 -88.3074 -12.8400 0.4463 -2.3645

JOB |

Energies

Energy Value Units
SCF Done: -1356.38611628 Eh
Zero-point correction 0.075392 Eh
Thermal correction to Energy 0.087199 Eh
Thermal correction to Enthalpy 0.088143 Eh
Thermal correction to Gibbs Free Energy 0.035731 Eh
Sum of electronic and zero-point Energies -1356.310724 Eh
Sum of electronic and thermal Energies -1356.298918 Eh
Sum of electronic and thermal Enthalpies -1356.297973 Eh
Sum of electronic and thermal Free Energies -1356.350385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8700 -0.9169 -0.7729 1.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7976 -84.8380 -88.3522 -13.1546 -0.6889 1.5602

Report data Creative Commons License
This HTML file Creative Commons License