GENERAL INFO

Title: 000278898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O2S
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: -965.572769445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0537 3.4165 -0.0003 4.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7339 -79.0676 -82.5802 -1.8515 0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -965.572769593 Eh
Zero-point correction 0.128372 Eh
Thermal correction to Energy 0.138322 Eh
Thermal correction to Enthalpy 0.139266 Eh
Thermal correction to Gibbs Free Energy 0.092487 Eh
Sum of electronic and zero-point Energies -965.444397 Eh
Sum of electronic and thermal Energies -965.434448 Eh
Sum of electronic and thermal Enthalpies -965.433504 Eh
Sum of electronic and thermal Free Energies -965.480283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0424 -3.4266 -0.0003 4.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3875 -80.4329 -82.5802 -1.4067 -0.0012 0.0001

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