GENERAL INFO

Title: 000203020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 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: -1028.16179281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8230 -2.2232 -0.4096 2.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8024 -88.6884 -99.0577 12.0658 1.9282 1.6680

JOB |

Energies

Energy Value Units
SCF Done: -1028.16179190 Eh
Zero-point correction 0.196700 Eh
Thermal correction to Energy 0.211324 Eh
Thermal correction to Enthalpy 0.212268 Eh
Thermal correction to Gibbs Free Energy 0.153260 Eh
Sum of electronic and zero-point Energies -1027.965092 Eh
Sum of electronic and thermal Energies -1027.950468 Eh
Sum of electronic and thermal Enthalpies -1027.949524 Eh
Sum of electronic and thermal Free Energies -1028.008532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5296 -2.4687 -0.0250 2.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5788 -85.5377 -99.3138 13.7641 0.1026 -0.0326

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