GENERAL INFO

Title: 000179835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 6 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: -1379.73296797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2447 -0.4510 0.5414 4.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7730 -131.4817 -134.2291 12.4159 -9.1525 -2.9396

JOB |

Energies

Energy Value Units
SCF Done: -1379.73296717 Eh
Zero-point correction 0.283984 Eh
Thermal correction to Energy 0.305634 Eh
Thermal correction to Enthalpy 0.306578 Eh
Thermal correction to Gibbs Free Energy 0.230204 Eh
Sum of electronic and zero-point Energies -1379.448983 Eh
Sum of electronic and thermal Energies -1379.427334 Eh
Sum of electronic and thermal Enthalpies -1379.426389 Eh
Sum of electronic and thermal Free Energies -1379.502763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2059 -0.5109 0.7475 4.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4175 -130.4524 -134.7463 14.1127 -9.1430 -2.2915

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