GENERAL INFO

Title: 000034476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 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: -985.227503897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1751 -1.8578 -1.6004 5.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6708 -79.3653 -85.0040 -9.7698 16.9950 -1.6605

JOB |

Energies

Energy Value Units
SCF Done: -985.227490808 Eh
Zero-point correction 0.179354 Eh
Thermal correction to Energy 0.195477 Eh
Thermal correction to Enthalpy 0.196421 Eh
Thermal correction to Gibbs Free Energy 0.131637 Eh
Sum of electronic and zero-point Energies -985.048137 Eh
Sum of electronic and thermal Energies -985.032014 Eh
Sum of electronic and thermal Enthalpies -985.031069 Eh
Sum of electronic and thermal Free Energies -985.095854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0925 1.9711 -1.7253 5.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5782 -79.0700 -85.8071 -9.5450 -16.9786 2.1430

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