GENERAL INFO

Title: 000052768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 1 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: -1237.77109860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8114 -0.4892 -0.6214 9.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9365 -126.0115 -125.6591 3.7085 11.4273 -3.9644

JOB |

Energies

Energy Value Units
SCF Done: -1237.77109053 Eh
Zero-point correction 0.265647 Eh
Thermal correction to Energy 0.283943 Eh
Thermal correction to Enthalpy 0.284887 Eh
Thermal correction to Gibbs Free Energy 0.213294 Eh
Sum of electronic and zero-point Energies -1237.505444 Eh
Sum of electronic and thermal Energies -1237.487148 Eh
Sum of electronic and thermal Enthalpies -1237.486204 Eh
Sum of electronic and thermal Free Energies -1237.557796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7575 1.1410 0.6199 9.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6507 -128.8450 -123.8612 -7.5922 -9.7092 -3.8617

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