GENERAL INFO

Title: 000162136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 4 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: -1441.10125166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6223 4.8470 4.1231 8.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6694 -137.3230 -150.4972 -6.1165 -24.6511 -5.6144

JOB |

Energies

Energy Value Units
SCF Done: -1441.10124301 Eh
Zero-point correction 0.260628 Eh
Thermal correction to Energy 0.281479 Eh
Thermal correction to Enthalpy 0.282423 Eh
Thermal correction to Gibbs Free Energy 0.208225 Eh
Sum of electronic and zero-point Energies -1440.840615 Eh
Sum of electronic and thermal Energies -1440.819764 Eh
Sum of electronic and thermal Enthalpies -1440.818820 Eh
Sum of electronic and thermal Free Energies -1440.893018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6013 4.5310 -4.4945 8.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8051 -136.6885 -150.5845 4.8378 -23.3991 4.0016

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