GENERAL INFO

Title: 000195980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 4 O 1 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: -1037.90436383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4205 5.6785 0.0017 10.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0169 -91.3381 -93.6100 -0.6350 0.0000 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1037.90436421 Eh
Zero-point correction 0.140080 Eh
Thermal correction to Energy 0.152337 Eh
Thermal correction to Enthalpy 0.153281 Eh
Thermal correction to Gibbs Free Energy 0.100549 Eh
Sum of electronic and zero-point Energies -1037.764285 Eh
Sum of electronic and thermal Energies -1037.752027 Eh
Sum of electronic and thermal Enthalpies -1037.751083 Eh
Sum of electronic and thermal Free Energies -1037.803815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4296 5.6649 0.0017 10.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3609 -89.6694 -93.6100 0.5202 -0.0008 -0.0010

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