GENERAL INFO

Title: 000153395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 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: -1366.08759371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9947 6.1067 -3.4562 7.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8074 -129.6075 -131.9444 10.5553 3.6838 -8.2057

JOB |

Energies

Energy Value Units
SCF Done: -1366.08761353 Eh
Zero-point correction 0.256560 Eh
Thermal correction to Energy 0.275968 Eh
Thermal correction to Enthalpy 0.276912 Eh
Thermal correction to Gibbs Free Energy 0.205804 Eh
Sum of electronic and zero-point Energies -1365.831053 Eh
Sum of electronic and thermal Energies -1365.811646 Eh
Sum of electronic and thermal Enthalpies -1365.810702 Eh
Sum of electronic and thermal Free Energies -1365.881809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0130 -6.1266 -3.4153 7.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5896 -129.2609 -132.2988 10.4400 -3.1746 8.3948

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