GENERAL INFO

Title: 000113015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 3 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: -1229.87270416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8475 2.0314 1.0969 4.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8584 -116.4426 -113.6097 -3.7346 5.0110 -1.9391

JOB |

Energies

Energy Value Units
SCF Done: -1229.87270733 Eh
Zero-point correction 0.219113 Eh
Thermal correction to Energy 0.237680 Eh
Thermal correction to Enthalpy 0.238625 Eh
Thermal correction to Gibbs Free Energy 0.170360 Eh
Sum of electronic and zero-point Energies -1229.653595 Eh
Sum of electronic and thermal Energies -1229.635027 Eh
Sum of electronic and thermal Enthalpies -1229.634083 Eh
Sum of electronic and thermal Free Energies -1229.702347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8878 -2.0694 0.8571 4.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9811 -117.3724 -113.4824 -1.1691 -5.0666 1.2990

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