GENERAL INFO

Title: 000003514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 O 7 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: -1532.85101721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8629 0.9778 -0.9453 2.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4652 -141.4872 -135.6570 1.4142 23.8612 -2.4432

JOB |

Energies

Energy Value Units
SCF Done: -1532.85098183 Eh
Zero-point correction 0.279472 Eh
Thermal correction to Energy 0.304744 Eh
Thermal correction to Enthalpy 0.305688 Eh
Thermal correction to Gibbs Free Energy 0.217474 Eh
Sum of electronic and zero-point Energies -1532.571510 Eh
Sum of electronic and thermal Energies -1532.546238 Eh
Sum of electronic and thermal Enthalpies -1532.545294 Eh
Sum of electronic and thermal Free Energies -1532.633508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8895 0.7865 1.0617 2.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5719 -142.0567 -135.4388 -5.2847 23.4720 1.0047

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