GENERAL INFO

Title: 000216557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O4S2
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: -1702.90511777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3732 -8.0224 -2.9051 11.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5940 -141.2518 -139.5660 -12.8628 1.1480 3.6671

JOB |

Energies

Energy Value Units
SCF Done: -1702.90511255 Eh
Zero-point correction 0.225602 Eh
Thermal correction to Energy 0.246113 Eh
Thermal correction to Enthalpy 0.247057 Eh
Thermal correction to Gibbs Free Energy 0.171912 Eh
Sum of electronic and zero-point Energies -1702.679511 Eh
Sum of electronic and thermal Energies -1702.658999 Eh
Sum of electronic and thermal Enthalpies -1702.658055 Eh
Sum of electronic and thermal Free Energies -1702.733201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4190 1.8014 3.0443 11.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2909 -123.6050 -138.6284 6.0415 -6.3798 0.5253

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