GENERAL INFO

Title: 000285267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O4S
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: -1270.32744374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4422 2.9961 6.9421 7.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2976 -129.6083 -121.0534 -16.4409 4.1205 1.8162

JOB |

Energies

Energy Value Units
SCF Done: -1270.32741324 Eh
Zero-point correction 0.201859 Eh
Thermal correction to Energy 0.218860 Eh
Thermal correction to Enthalpy 0.219804 Eh
Thermal correction to Gibbs Free Energy 0.154291 Eh
Sum of electronic and zero-point Energies -1270.125555 Eh
Sum of electronic and thermal Energies -1270.108553 Eh
Sum of electronic and thermal Enthalpies -1270.107609 Eh
Sum of electronic and thermal Free Energies -1270.173122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1031 5.8126 -3.9793 7.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0596 -115.4270 -126.5290 8.8609 17.5869 1.2161

Report data Creative Commons License
This HTML file Creative Commons License