GENERAL INFO

Title: 000131767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 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: -852.426987907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7501 0.1365 0.0056 5.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4069 -73.9012 -70.0143 11.1710 0.0949 -0.0310

JOB |

Energies

Energy Value Units
SCF Done: -852.426987960 Eh
Zero-point correction 0.116536 Eh
Thermal correction to Energy 0.127143 Eh
Thermal correction to Enthalpy 0.128087 Eh
Thermal correction to Gibbs Free Energy 0.078275 Eh
Sum of electronic and zero-point Energies -852.310452 Eh
Sum of electronic and thermal Energies -852.299845 Eh
Sum of electronic and thermal Enthalpies -852.298901 Eh
Sum of electronic and thermal Free Energies -852.348713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7454 0.2701 0.0021 5.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4818 -74.4365 -70.0141 11.6033 0.0139 -0.0034

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