GENERAL INFO

Title: 000080775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -1216.30558405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2011 6.7290 1.4226 6.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2565 -108.3035 -116.7820 -23.3622 -2.4183 0.5178

JOB |

Energies

Energy Value Units
SCF Done: -1216.30557473 Eh
Zero-point correction 0.207180 Eh
Thermal correction to Energy 0.224768 Eh
Thermal correction to Enthalpy 0.225712 Eh
Thermal correction to Gibbs Free Energy 0.160196 Eh
Sum of electronic and zero-point Energies -1216.098394 Eh
Sum of electronic and thermal Energies -1216.080807 Eh
Sum of electronic and thermal Enthalpies -1216.079863 Eh
Sum of electronic and thermal Free Energies -1216.145379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1938 -6.8228 0.8682 6.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0996 -106.5436 -116.9255 -22.0430 0.5239 0.3961

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