GENERAL INFO

Title: 000191477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115141
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: -1195.45628588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3727 0.8781 2.2392 3.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8891 -114.1958 -114.8463 6.5648 12.0045 -6.0065

JOB |

Energies

Energy Value Units
SCF Done: -1195.45632212 Eh
Zero-point correction 0.202378 Eh
Thermal correction to Energy 0.218645 Eh
Thermal correction to Enthalpy 0.219589 Eh
Thermal correction to Gibbs Free Energy 0.154993 Eh
Sum of electronic and zero-point Energies -1195.253944 Eh
Sum of electronic and thermal Energies -1195.237677 Eh
Sum of electronic and thermal Enthalpies -1195.236733 Eh
Sum of electronic and thermal Free Energies -1195.301329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4956 1.7168 1.4961 3.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5257 -120.3096 -110.1739 12.3998 8.1908 -4.2415

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