GENERAL INFO

Title: 000003618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 1 O 4 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: -1601.67297156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4124 5.0446 -2.2312 6.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3532 -184.4195 -159.8130 -2.8689 9.8710 5.6802

JOB |

Energies

Energy Value Units
SCF Done: -1601.67293943 Eh
Zero-point correction 0.356678 Eh
Thermal correction to Energy 0.381439 Eh
Thermal correction to Enthalpy 0.382383 Eh
Thermal correction to Gibbs Free Energy 0.298213 Eh
Sum of electronic and zero-point Energies -1601.316261 Eh
Sum of electronic and thermal Energies -1601.291500 Eh
Sum of electronic and thermal Enthalpies -1601.290556 Eh
Sum of electronic and thermal Free Energies -1601.374726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4367 4.9680 -2.3724 6.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7866 -183.0257 -160.4324 -2.5402 9.4993 5.9391

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