GENERAL INFO

Title: 000003546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 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: -1287.16175138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0104 -2.7566 -5.6780 8.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2400 -135.8749 -122.2891 -28.9665 4.6875 -6.9133

JOB |

Energies

Energy Value Units
SCF Done: -1287.16172972 Eh
Zero-point correction 0.266529 Eh
Thermal correction to Energy 0.286497 Eh
Thermal correction to Enthalpy 0.287441 Eh
Thermal correction to Gibbs Free Energy 0.215311 Eh
Sum of electronic and zero-point Energies -1286.895201 Eh
Sum of electronic and thermal Energies -1286.875232 Eh
Sum of electronic and thermal Enthalpies -1286.874288 Eh
Sum of electronic and thermal Free Energies -1286.946419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1821 1.6773 -5.9397 8.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7650 -138.4326 -123.5964 -24.2898 -3.2790 7.4674

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