GENERAL INFO

Title: 000134383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1307.14990507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9226 -1.0946 -4.9634 5.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2643 -126.0042 -117.0930 1.2464 -6.8327 -5.7933

JOB |

Energies

Energy Value Units
SCF Done: -1307.14978782 Eh
Zero-point correction 0.250732 Eh
Thermal correction to Energy 0.271327 Eh
Thermal correction to Enthalpy 0.272271 Eh
Thermal correction to Gibbs Free Energy 0.196550 Eh
Sum of electronic and zero-point Energies -1306.899056 Eh
Sum of electronic and thermal Energies -1306.878461 Eh
Sum of electronic and thermal Enthalpies -1306.877517 Eh
Sum of electronic and thermal Free Energies -1306.953238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3647 -1.6395 4.6096 5.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7264 -129.3753 -119.9294 -8.9089 -11.6029 3.3514

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