GENERAL INFO

Title: 000145740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1096.95287658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2984 6.0135 -0.1055 6.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8045 -101.9530 -96.3254 10.3855 -4.9501 -0.5732

JOB |

Energies

Energy Value Units
SCF Done: -1096.95285789 Eh
Zero-point correction 0.155746 Eh
Thermal correction to Energy 0.169079 Eh
Thermal correction to Enthalpy 0.170023 Eh
Thermal correction to Gibbs Free Energy 0.113253 Eh
Sum of electronic and zero-point Energies -1096.797112 Eh
Sum of electronic and thermal Energies -1096.783779 Eh
Sum of electronic and thermal Enthalpies -1096.782835 Eh
Sum of electronic and thermal Free Energies -1096.839605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8977 5.2842 -1.9844 6.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4778 -96.4181 -96.7870 -11.8882 -1.9830 2.2224

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