GENERAL INFO

Title: 000134167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 4 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: -1179.58857434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8289 4.9515 1.5160 5.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7265 -113.6625 -111.6821 15.8599 9.8646 -0.5786

JOB |

Energies

Energy Value Units
SCF Done: -1179.58856405 Eh
Zero-point correction 0.223405 Eh
Thermal correction to Energy 0.241347 Eh
Thermal correction to Enthalpy 0.242292 Eh
Thermal correction to Gibbs Free Energy 0.175892 Eh
Sum of electronic and zero-point Energies -1179.365159 Eh
Sum of electronic and thermal Energies -1179.347217 Eh
Sum of electronic and thermal Enthalpies -1179.346272 Eh
Sum of electronic and thermal Free Energies -1179.412672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7395 5.0350 -1.3988 5.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1878 -115.8279 -110.4705 -15.8640 10.6539 -0.2511

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