GENERAL INFO

Title: 000042387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 1 S 2
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: -1383.01814073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1377 1.0922 1.2991 4.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1657 -97.2649 -107.6123 9.7111 2.9735 0.9165

JOB |

Energies

Energy Value Units
SCF Done: -1383.01816704 Eh
Zero-point correction 0.169762 Eh
Thermal correction to Energy 0.184781 Eh
Thermal correction to Enthalpy 0.185725 Eh
Thermal correction to Gibbs Free Energy 0.126090 Eh
Sum of electronic and zero-point Energies -1382.848405 Eh
Sum of electronic and thermal Energies -1382.833386 Eh
Sum of electronic and thermal Enthalpies -1382.832442 Eh
Sum of electronic and thermal Free Energies -1382.892077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9438 1.8251 1.0531 4.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2646 -93.0619 -107.5854 13.9503 0.7791 -0.1336

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