GENERAL INFO

Title: 000073339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44264
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: -1098.48942676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8391 -8.1694 1.3216 8.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0959 -92.5455 -96.1925 8.9677 -5.0907 0.0483

JOB |

Energies

Energy Value Units
SCF Done: -1098.48946296 Eh
Zero-point correction 0.195496 Eh
Thermal correction to Energy 0.210017 Eh
Thermal correction to Enthalpy 0.210961 Eh
Thermal correction to Gibbs Free Energy 0.153488 Eh
Sum of electronic and zero-point Energies -1098.293967 Eh
Sum of electronic and thermal Energies -1098.279446 Eh
Sum of electronic and thermal Enthalpies -1098.278502 Eh
Sum of electronic and thermal Free Energies -1098.335975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8809 8.4276 -1.3999 8.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5762 -93.4157 -96.1565 -9.4113 5.8470 0.6333

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