GENERAL INFO

Title: 000005325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 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: -1192.63705299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5664 -7.6826 -2.0025 8.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9772 -120.7896 -107.1709 6.0126 6.6133 6.1183

JOB |

Energies

Energy Value Units
SCF Done: -1192.63707783 Eh
Zero-point correction 0.220674 Eh
Thermal correction to Energy 0.237482 Eh
Thermal correction to Enthalpy 0.238426 Eh
Thermal correction to Gibbs Free Energy 0.174870 Eh
Sum of electronic and zero-point Energies -1192.416404 Eh
Sum of electronic and thermal Energies -1192.399596 Eh
Sum of electronic and thermal Enthalpies -1192.398651 Eh
Sum of electronic and thermal Free Energies -1192.462208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0593 -7.7907 -2.1625 8.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2893 -113.2667 -114.7109 -9.9584 -6.2679 -8.3261

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