GENERAL INFO

Title: 000238976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O8S
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: -1534.06534528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8170 -2.8581 0.6510 3.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6671 -131.7452 -137.5587 -8.1843 12.5111 9.5621

JOB |

Energies

Energy Value Units
SCF Done: -1534.06529945 Eh
Zero-point correction 0.233091 Eh
Thermal correction to Energy 0.255701 Eh
Thermal correction to Enthalpy 0.256645 Eh
Thermal correction to Gibbs Free Energy 0.175241 Eh
Sum of electronic and zero-point Energies -1533.832208 Eh
Sum of electronic and thermal Energies -1533.809598 Eh
Sum of electronic and thermal Enthalpies -1533.808654 Eh
Sum of electronic and thermal Free Energies -1533.890059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1352 1.9672 -1.8619 3.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4136 -125.8065 -145.0793 5.6802 -14.7595 4.7422

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