GENERAL INFO

Title: 000054253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 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: -1427.29997452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8706 -4.9340 -3.3186 6.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4119 -150.7429 -141.4609 -18.3895 -4.3117 -8.0963

JOB |

Energies

Energy Value Units
SCF Done: -1427.30004570 Eh
Zero-point correction 0.300618 Eh
Thermal correction to Energy 0.322524 Eh
Thermal correction to Enthalpy 0.323468 Eh
Thermal correction to Gibbs Free Energy 0.244447 Eh
Sum of electronic and zero-point Energies -1426.999428 Eh
Sum of electronic and thermal Energies -1426.977522 Eh
Sum of electronic and thermal Enthalpies -1426.976578 Eh
Sum of electronic and thermal Free Energies -1427.055599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6877 5.3247 -2.8320 6.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3960 -153.4127 -140.3139 -16.9541 1.5414 7.3461

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