GENERAL INFO

Title: 000005328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 O 2 S 2
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: -1513.27739794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1359 -4.9299 -1.8584 6.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2055 -116.7611 -116.2494 -14.0645 3.8514 -6.6262

JOB |

Energies

Energy Value Units
SCF Done: -1513.27741098 Eh
Zero-point correction 0.186505 Eh
Thermal correction to Energy 0.204140 Eh
Thermal correction to Enthalpy 0.205085 Eh
Thermal correction to Gibbs Free Energy 0.138834 Eh
Sum of electronic and zero-point Energies -1513.090906 Eh
Sum of electronic and thermal Energies -1513.073271 Eh
Sum of electronic and thermal Enthalpies -1513.072326 Eh
Sum of electronic and thermal Free Energies -1513.138577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1066 -4.2090 -3.1982 6.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5931 -114.8962 -120.3778 -13.9566 -3.3159 -5.9211

Report data Creative Commons License
This HTML file Creative Commons License