GENERAL INFO

Title: 000143171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 3 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: -868.442076683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0574 2.0445 -0.0033 5.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9975 -73.3152 -71.0515 -8.9190 -0.0103 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -868.442055506 Eh
Zero-point correction 0.106681 Eh
Thermal correction to Energy 0.115956 Eh
Thermal correction to Enthalpy 0.116900 Eh
Thermal correction to Gibbs Free Energy 0.071900 Eh
Sum of electronic and zero-point Energies -868.335374 Eh
Sum of electronic and thermal Energies -868.326099 Eh
Sum of electronic and thermal Enthalpies -868.325155 Eh
Sum of electronic and thermal Free Energies -868.370155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2479 -1.4902 0.0042 5.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9698 -75.0814 -71.0514 8.8401 0.0078 -0.0012

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