GENERAL INFO

Title: 000010124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 2 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: -1458.01642740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6288 -8.8370 0.9360 9.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0994 -112.8970 -107.6251 -5.8918 -7.1621 8.6775

JOB |

Energies

Energy Value Units
SCF Done: -1458.01643017 Eh
Zero-point correction 0.173114 Eh
Thermal correction to Energy 0.189154 Eh
Thermal correction to Enthalpy 0.190098 Eh
Thermal correction to Gibbs Free Energy 0.128546 Eh
Sum of electronic and zero-point Energies -1457.843316 Eh
Sum of electronic and thermal Energies -1457.827276 Eh
Sum of electronic and thermal Enthalpies -1457.826332 Eh
Sum of electronic and thermal Free Energies -1457.887885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2901 -8.9422 -0.8157 9.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3147 -113.1767 -107.8745 2.4268 -6.2529 -7.0389

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