GENERAL INFO

Title: 000207452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 2 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: -1330.20533525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4390 -4.2740 0.1881 7.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7430 -129.8277 -134.0201 15.4817 -12.9367 -3.2442

JOB |

Energies

Energy Value Units
SCF Done: -1330.20532043 Eh
Zero-point correction 0.282406 Eh
Thermal correction to Energy 0.301834 Eh
Thermal correction to Enthalpy 0.302779 Eh
Thermal correction to Gibbs Free Energy 0.232291 Eh
Sum of electronic and zero-point Energies -1329.922914 Eh
Sum of electronic and thermal Energies -1329.903486 Eh
Sum of electronic and thermal Enthalpies -1329.902542 Eh
Sum of electronic and thermal Free Energies -1329.973030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0148 -4.8116 -0.6498 7.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8310 -129.4173 -136.4405 15.3498 -6.9153 0.0956

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