GENERAL INFO

Title: 000040267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25737
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: -1044.15679920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0800 0.1970 -0.1736 5.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6927 -69.8798 -98.6021 6.1509 1.1348 7.0591

JOB |

Energies

Energy Value Units
SCF Done: -1044.15673772 Eh
Zero-point correction 0.183147 Eh
Thermal correction to Energy 0.198457 Eh
Thermal correction to Enthalpy 0.199401 Eh
Thermal correction to Gibbs Free Energy 0.138770 Eh
Sum of electronic and zero-point Energies -1043.973590 Eh
Sum of electronic and thermal Energies -1043.958281 Eh
Sum of electronic and thermal Enthalpies -1043.957337 Eh
Sum of electronic and thermal Free Energies -1044.017967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2410 -3.9174 -0.1372 5.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0513 -89.5001 -98.3049 -20.4127 -5.3039 5.6223

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