GENERAL INFO

Title: 000013755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9784
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: -1306.98719036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5752 6.2795 1.7845 6.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7499 -108.7946 -120.1143 26.1383 -0.8523 -17.8716

JOB |

Energies

Energy Value Units
SCF Done: -1306.98723119 Eh
Zero-point correction 0.251446 Eh
Thermal correction to Energy 0.271601 Eh
Thermal correction to Enthalpy 0.272545 Eh
Thermal correction to Gibbs Free Energy 0.200808 Eh
Sum of electronic and zero-point Energies -1306.735785 Eh
Sum of electronic and thermal Energies -1306.715631 Eh
Sum of electronic and thermal Enthalpies -1306.714686 Eh
Sum of electronic and thermal Free Energies -1306.786423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0679 5.1980 -3.9898 6.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1635 -104.9287 -131.2771 -24.1951 8.2535 10.1247

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