GENERAL INFO

Title: 000154627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 O 3 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: -1195.33177719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9519 -0.0606 0.9731 5.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7549 -120.4376 -104.0508 -15.3741 6.4775 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1195.33176907 Eh
Zero-point correction 0.199248 Eh
Thermal correction to Energy 0.215621 Eh
Thermal correction to Enthalpy 0.216565 Eh
Thermal correction to Gibbs Free Energy 0.152916 Eh
Sum of electronic and zero-point Energies -1195.132522 Eh
Sum of electronic and thermal Energies -1195.116148 Eh
Sum of electronic and thermal Enthalpies -1195.115204 Eh
Sum of electronic and thermal Free Energies -1195.178853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8751 0.0387 1.3060 5.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8349 -120.3019 -104.9834 -15.6693 -7.1655 -1.0779

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