GENERAL INFO

Title: 000033919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1233.33871956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0207 1.7095 -1.2975 6.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1428 -109.5397 -124.6709 8.9485 11.2841 -2.0215

JOB |

Energies

Energy Value Units
SCF Done: -1233.33871947 Eh
Zero-point correction 0.205265 Eh
Thermal correction to Energy 0.221824 Eh
Thermal correction to Enthalpy 0.222768 Eh
Thermal correction to Gibbs Free Energy 0.159242 Eh
Sum of electronic and zero-point Energies -1233.133454 Eh
Sum of electronic and thermal Energies -1233.116896 Eh
Sum of electronic and thermal Enthalpies -1233.115951 Eh
Sum of electronic and thermal Free Energies -1233.179478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9905 -1.7817 1.3393 6.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7263 -109.5044 -125.2422 -8.9568 -11.0483 -1.4799

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