GENERAL INFO

Title: 000220822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O4S
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: -1235.91592786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3597 4.5509 1.0420 7.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8968 -126.9560 -105.7190 -0.1986 -0.2856 -2.0477

JOB |

Energies

Energy Value Units
SCF Done: -1235.91589460 Eh
Zero-point correction 0.265910 Eh
Thermal correction to Energy 0.284070 Eh
Thermal correction to Enthalpy 0.285014 Eh
Thermal correction to Gibbs Free Energy 0.218491 Eh
Sum of electronic and zero-point Energies -1235.649985 Eh
Sum of electronic and thermal Energies -1235.631824 Eh
Sum of electronic and thermal Enthalpies -1235.630880 Eh
Sum of electronic and thermal Free Energies -1235.697403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4942 -1.1701 4.3548 7.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5114 -105.7176 -127.8968 -0.2135 -2.1952 2.4776

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