GENERAL INFO

Title: 000060825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 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: -1098.48982699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6055 4.2901 -1.5763 5.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7158 -100.5286 -96.5851 24.2594 -13.9677 2.5046

JOB |

Energies

Energy Value Units
SCF Done: -1098.48980281 Eh
Zero-point correction 0.195692 Eh
Thermal correction to Energy 0.210124 Eh
Thermal correction to Enthalpy 0.211068 Eh
Thermal correction to Gibbs Free Energy 0.152946 Eh
Sum of electronic and zero-point Energies -1098.294111 Eh
Sum of electronic and thermal Energies -1098.279679 Eh
Sum of electronic and thermal Enthalpies -1098.278735 Eh
Sum of electronic and thermal Free Energies -1098.336857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7363 4.1556 1.7084 5.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8546 -102.9077 -95.5776 -24.8194 -14.8839 -2.3934

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