GENERAL INFO

Title: 000095132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 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: -1137.06689860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5216 -1.6436 1.0215 2.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3292 -98.7058 -118.0277 7.5368 12.1910 7.0172

JOB |

Energies

Energy Value Units
SCF Done: -1137.06687697 Eh
Zero-point correction 0.260876 Eh
Thermal correction to Energy 0.278497 Eh
Thermal correction to Enthalpy 0.279442 Eh
Thermal correction to Gibbs Free Energy 0.211648 Eh
Sum of electronic and zero-point Energies -1136.806001 Eh
Sum of electronic and thermal Energies -1136.788380 Eh
Sum of electronic and thermal Enthalpies -1136.787435 Eh
Sum of electronic and thermal Free Energies -1136.855229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5261 1.3405 1.3945 2.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6020 -96.7825 -120.2737 10.9197 -9.3745 -1.5523

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