GENERAL INFO

Title: 000091972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1289.76799010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4575 1.8500 1.5123 9.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9910 -110.7795 -132.0084 -14.7059 -7.8011 -6.4704

JOB |

Energies

Energy Value Units
SCF Done: -1289.76798368 Eh
Zero-point correction 0.240018 Eh
Thermal correction to Energy 0.259812 Eh
Thermal correction to Enthalpy 0.260756 Eh
Thermal correction to Gibbs Free Energy 0.190372 Eh
Sum of electronic and zero-point Energies -1289.527966 Eh
Sum of electronic and thermal Energies -1289.508172 Eh
Sum of electronic and thermal Enthalpies -1289.507227 Eh
Sum of electronic and thermal Free Energies -1289.577612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4312 2.0371 1.4341 9.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9189 -110.7561 -132.1393 -12.4938 -8.3287 -5.9095

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