GENERAL INFO

Title: 000200741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1083.40625412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2275 0.5967 0.4453 6.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6768 -92.1467 -107.8090 0.7725 -18.1704 0.2987

JOB |

Energies

Energy Value Units
SCF Done: -1083.40622734 Eh
Zero-point correction 0.209727 Eh
Thermal correction to Energy 0.227076 Eh
Thermal correction to Enthalpy 0.228020 Eh
Thermal correction to Gibbs Free Energy 0.163028 Eh
Sum of electronic and zero-point Energies -1083.196500 Eh
Sum of electronic and thermal Energies -1083.179151 Eh
Sum of electronic and thermal Enthalpies -1083.178207 Eh
Sum of electronic and thermal Free Energies -1083.243199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2407 -0.5336 0.3276 6.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3848 -92.2478 -108.5487 1.9057 18.4270 -1.6879

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