GENERAL INFO

Title: 000290282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O3S
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: -1389.31699510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7240 2.3636 0.6579 2.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7158 -134.3620 -131.4977 -15.3401 6.4009 -6.5420

JOB |

Energies

Energy Value Units
SCF Done: -1389.31694108 Eh
Zero-point correction 0.296888 Eh
Thermal correction to Energy 0.317987 Eh
Thermal correction to Enthalpy 0.318931 Eh
Thermal correction to Gibbs Free Energy 0.244508 Eh
Sum of electronic and zero-point Energies -1389.020053 Eh
Sum of electronic and thermal Energies -1388.998954 Eh
Sum of electronic and thermal Enthalpies -1388.998010 Eh
Sum of electronic and thermal Free Energies -1389.072433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9798 -2.1305 -1.0190 2.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4405 -137.7548 -133.7708 15.7404 -4.8283 -5.1339

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