GENERAL INFO

Title: 000081532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 3 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: -1103.13238060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4414 -4.5578 0.9550 4.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5508 -91.2471 -108.9392 -9.2645 1.6880 7.8991

JOB |

Energies

Energy Value Units
SCF Done: -1103.13235444 Eh
Zero-point correction 0.199202 Eh
Thermal correction to Energy 0.214427 Eh
Thermal correction to Enthalpy 0.215371 Eh
Thermal correction to Gibbs Free Energy 0.157184 Eh
Sum of electronic and zero-point Energies -1102.933152 Eh
Sum of electronic and thermal Energies -1102.917927 Eh
Sum of electronic and thermal Enthalpies -1102.916983 Eh
Sum of electronic and thermal Free Energies -1102.975170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6507 4.4696 1.2169 4.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1014 -88.0982 -109.8051 -8.0365 -2.2546 -6.5422

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