GENERAL INFO

Title: 000011134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -1481.23058381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5082 0.9419 -1.3702 10.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2341 -138.5960 -159.6723 7.4111 17.1831 -0.3794

JOB |

Energies

Energy Value Units
SCF Done: -1481.23055356 Eh
Zero-point correction 0.292339 Eh
Thermal correction to Energy 0.315060 Eh
Thermal correction to Enthalpy 0.316004 Eh
Thermal correction to Gibbs Free Energy 0.236769 Eh
Sum of electronic and zero-point Energies -1480.938214 Eh
Sum of electronic and thermal Energies -1480.915494 Eh
Sum of electronic and thermal Enthalpies -1480.914550 Eh
Sum of electronic and thermal Free Energies -1480.993784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5255 0.9056 1.2568 10.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3831 -138.8341 -159.5397 -7.0545 17.4308 -1.4577

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