GENERAL INFO

Title: 000096513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1155.98761861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2259 -0.6948 -0.0001 5.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7786 -113.2536 -107.7544 3.0326 -0.0007 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1155.98761907 Eh
Zero-point correction 0.240829 Eh
Thermal correction to Energy 0.258622 Eh
Thermal correction to Enthalpy 0.259566 Eh
Thermal correction to Gibbs Free Energy 0.193756 Eh
Sum of electronic and zero-point Energies -1155.746790 Eh
Sum of electronic and thermal Energies -1155.728997 Eh
Sum of electronic and thermal Enthalpies -1155.728053 Eh
Sum of electronic and thermal Free Energies -1155.793863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2135 0.7817 -0.0001 5.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9588 -113.0483 -107.7545 3.3276 0.0051 -0.0016

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