GENERAL INFO

Title: 000293023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O2S
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: -1060.05989615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9044 0.3674 1.7375 5.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8156 -89.8121 -102.1358 -13.8108 9.5707 0.9209

JOB |

Energies

Energy Value Units
SCF Done: -1060.05987235 Eh
Zero-point correction 0.172221 Eh
Thermal correction to Energy 0.185428 Eh
Thermal correction to Enthalpy 0.186372 Eh
Thermal correction to Gibbs Free Energy 0.130557 Eh
Sum of electronic and zero-point Energies -1059.887651 Eh
Sum of electronic and thermal Energies -1059.874444 Eh
Sum of electronic and thermal Enthalpies -1059.873500 Eh
Sum of electronic and thermal Free Energies -1059.929316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8892 0.7165 1.6681 5.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4979 -92.1628 -96.4955 -3.9935 12.5999 -7.9454

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