GENERAL INFO

Title: 000092361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1195.49644182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6316 -0.4909 1.1569 2.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1274 -101.1233 -116.4271 -7.5290 1.2300 6.2504

JOB |

Energies

Energy Value Units
SCF Done: -1195.49643897 Eh
Zero-point correction 0.211897 Eh
Thermal correction to Energy 0.229153 Eh
Thermal correction to Enthalpy 0.230097 Eh
Thermal correction to Gibbs Free Energy 0.167445 Eh
Sum of electronic and zero-point Energies -1195.284542 Eh
Sum of electronic and thermal Energies -1195.267286 Eh
Sum of electronic and thermal Enthalpies -1195.266342 Eh
Sum of electronic and thermal Free Energies -1195.328993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6883 0.5584 -0.9835 2.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5375 -102.3439 -114.5619 7.6054 -0.6289 7.4468

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