GENERAL INFO

Title: 000073003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 8 O 2 S 1
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: -1373.34491950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3738 -0.3076 -2.8224 6.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8716 -113.7128 -136.5987 1.9145 -22.1149 1.2080

JOB |

Energies

Energy Value Units
SCF Done: -1373.34492208 Eh
Zero-point correction 0.236810 Eh
Thermal correction to Energy 0.257040 Eh
Thermal correction to Enthalpy 0.257984 Eh
Thermal correction to Gibbs Free Energy 0.186026 Eh
Sum of electronic and zero-point Energies -1373.108112 Eh
Sum of electronic and thermal Energies -1373.087883 Eh
Sum of electronic and thermal Enthalpies -1373.086938 Eh
Sum of electronic and thermal Free Energies -1373.158896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3569 0.3038 2.8610 6.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7268 -113.7098 -136.9036 -1.6530 20.9253 0.9686

Report data Creative Commons License
This HTML file Creative Commons License