GENERAL INFO

Title: 000234636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138049
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: -1270.47268200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5490 1.2837 0.3585 2.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2160 -124.0575 -118.1595 26.0118 30.3469 -0.8880

JOB |

Energies

Energy Value Units
SCF Done: -1270.47258139 Eh
Zero-point correction 0.202625 Eh
Thermal correction to Energy 0.219659 Eh
Thermal correction to Enthalpy 0.220603 Eh
Thermal correction to Gibbs Free Energy 0.153429 Eh
Sum of electronic and zero-point Energies -1270.269957 Eh
Sum of electronic and thermal Energies -1270.252922 Eh
Sum of electronic and thermal Enthalpies -1270.251978 Eh
Sum of electronic and thermal Free Energies -1270.319153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6094 -1.1398 -0.4046 2.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2706 -118.9175 -116.8624 36.9541 -15.0967 -5.3720

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