GENERAL INFO

Title: 000101240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80925
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: -1195.52566729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7946 -0.3271 6.6887 7.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0116 -117.5805 -107.9830 21.3494 2.5558 0.8389

JOB |

Energies

Energy Value Units
SCF Done: -1195.52564792 Eh
Zero-point correction 0.211324 Eh
Thermal correction to Energy 0.229721 Eh
Thermal correction to Enthalpy 0.230665 Eh
Thermal correction to Gibbs Free Energy 0.162423 Eh
Sum of electronic and zero-point Energies -1195.314324 Eh
Sum of electronic and thermal Energies -1195.295927 Eh
Sum of electronic and thermal Enthalpies -1195.294983 Eh
Sum of electronic and thermal Free Energies -1195.363225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6182 -0.4979 -6.7754 7.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8772 -116.4897 -108.9128 -22.1467 1.2008 -0.7743

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