GENERAL INFO

Title: 000235553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O4S
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: -1271.64287670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7485 -0.2108 -1.5253 2.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9174 -91.6528 -124.8086 13.2907 7.8358 -3.5670

JOB |

Energies

Energy Value Units
SCF Done: -1271.64285383 Eh
Zero-point correction 0.224363 Eh
Thermal correction to Energy 0.243605 Eh
Thermal correction to Enthalpy 0.244549 Eh
Thermal correction to Gibbs Free Energy 0.175318 Eh
Sum of electronic and zero-point Energies -1271.418491 Eh
Sum of electronic and thermal Energies -1271.399249 Eh
Sum of electronic and thermal Enthalpies -1271.398304 Eh
Sum of electronic and thermal Free Energies -1271.467536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7020 0.1600 1.5833 2.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2290 -91.6514 -125.6216 -13.3098 -8.6100 -2.5105

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