GENERAL INFO

Title: 000113677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1116.59947702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7381 -0.4424 0.7498 11.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4193 -91.2256 -97.0600 10.3129 3.0861 3.3398

JOB |

Energies

Energy Value Units
SCF Done: -1116.59950351 Eh
Zero-point correction 0.210599 Eh
Thermal correction to Energy 0.227688 Eh
Thermal correction to Enthalpy 0.228633 Eh
Thermal correction to Gibbs Free Energy 0.163084 Eh
Sum of electronic and zero-point Energies -1116.388905 Eh
Sum of electronic and thermal Energies -1116.371815 Eh
Sum of electronic and thermal Enthalpies -1116.370871 Eh
Sum of electronic and thermal Free Energies -1116.436420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5754 2.1232 0.2570 11.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2616 -94.0289 -98.7610 13.3234 -3.4094 -0.0523

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