GENERAL INFO

Title: 000183865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -1115.26800960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1070 -1.9201 0.1211 3.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6368 -121.3573 -109.8161 16.4980 -5.0039 0.9056

JOB |

Energies

Energy Value Units
SCF Done: -1115.26802725 Eh
Zero-point correction 0.176340 Eh
Thermal correction to Energy 0.190190 Eh
Thermal correction to Enthalpy 0.191134 Eh
Thermal correction to Gibbs Free Energy 0.134656 Eh
Sum of electronic and zero-point Energies -1115.091688 Eh
Sum of electronic and thermal Energies -1115.077837 Eh
Sum of electronic and thermal Enthalpies -1115.076893 Eh
Sum of electronic and thermal Free Energies -1115.133372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9896 -2.1017 0.0215 3.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2051 -123.0074 -109.9209 13.4315 0.0065 -0.0274

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