GENERAL INFO

Title: 000121929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1061.22715383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3626 7.3335 1.6561 11.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5544 -89.4295 -103.9644 -17.4105 -2.1797 0.8297

JOB |

Energies

Energy Value Units
SCF Done: -1061.22714826 Eh
Zero-point correction 0.194404 Eh
Thermal correction to Energy 0.209384 Eh
Thermal correction to Enthalpy 0.210329 Eh
Thermal correction to Gibbs Free Energy 0.152213 Eh
Sum of electronic and zero-point Energies -1061.032744 Eh
Sum of electronic and thermal Energies -1061.017764 Eh
Sum of electronic and thermal Enthalpies -1061.016820 Eh
Sum of electronic and thermal Free Energies -1061.074935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2004 6.4356 -0.6253 11.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3983 -83.9951 -103.8128 14.8301 0.8432 0.1216

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