GENERAL INFO

Title: 000193566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1173.22336276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6354 -6.7561 -1.5117 6.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7338 -110.7440 -101.6358 -4.6142 6.3609 10.4599

JOB |

Energies

Energy Value Units
SCF Done: -1173.22329895 Eh
Zero-point correction 0.180779 Eh
Thermal correction to Energy 0.196256 Eh
Thermal correction to Enthalpy 0.197200 Eh
Thermal correction to Gibbs Free Energy 0.136396 Eh
Sum of electronic and zero-point Energies -1173.042520 Eh
Sum of electronic and thermal Energies -1173.027043 Eh
Sum of electronic and thermal Enthalpies -1173.026099 Eh
Sum of electronic and thermal Free Energies -1173.086903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4510 -6.9211 -0.4752 6.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7933 -103.3531 -109.7427 0.7755 4.2393 -11.8404

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