GENERAL INFO

Title: 000049990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -1233.75887912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2669 0.7815 1.2813 2.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7593 -106.3543 -113.6821 -28.4879 -6.0877 0.6537

JOB |

Energies

Energy Value Units
SCF Done: -1233.75887505 Eh
Zero-point correction 0.219113 Eh
Thermal correction to Energy 0.237451 Eh
Thermal correction to Enthalpy 0.238395 Eh
Thermal correction to Gibbs Free Energy 0.167381 Eh
Sum of electronic and zero-point Energies -1233.539762 Eh
Sum of electronic and thermal Energies -1233.521424 Eh
Sum of electronic and thermal Enthalpies -1233.520480 Eh
Sum of electronic and thermal Free Energies -1233.591494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3843 1.1322 -0.6508 2.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2127 -112.8301 -111.9664 29.6727 9.7402 2.2336

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