GENERAL INFO

Title: 000001714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1369.40622776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2753 3.5357 -0.1520 4.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2062 -133.3316 -144.5275 -11.7570 3.1042 2.7761

JOB |

Energies

Energy Value Units
SCF Done: -1369.40626257 Eh
Zero-point correction 0.307561 Eh
Thermal correction to Energy 0.329531 Eh
Thermal correction to Enthalpy 0.330475 Eh
Thermal correction to Gibbs Free Energy 0.254900 Eh
Sum of electronic and zero-point Energies -1369.098701 Eh
Sum of electronic and thermal Energies -1369.076732 Eh
Sum of electronic and thermal Enthalpies -1369.075788 Eh
Sum of electronic and thermal Free Energies -1369.151363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5418 3.2675 -0.1687 4.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0725 -134.7120 -144.8150 -12.8039 2.7479 3.2246

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