GENERAL INFO

Title: 000201488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 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: -1044.15167607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8811 1.1077 2.8711 6.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5969 -100.4003 -92.1622 -7.2561 9.9580 -1.9593

JOB |

Energies

Energy Value Units
SCF Done: -1044.15168985 Eh
Zero-point correction 0.182223 Eh
Thermal correction to Energy 0.198047 Eh
Thermal correction to Enthalpy 0.198991 Eh
Thermal correction to Gibbs Free Energy 0.136418 Eh
Sum of electronic and zero-point Energies -1043.969467 Eh
Sum of electronic and thermal Energies -1043.953643 Eh
Sum of electronic and thermal Enthalpies -1043.952699 Eh
Sum of electronic and thermal Free Energies -1044.015272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7688 -2.6017 -2.0038 6.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0986 -91.5588 -100.0885 10.5827 -6.4811 -1.6313

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