GENERAL INFO

Title: 000081270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 7 S 2
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: -2009.05286681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -1.0199 -0.0043 1.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0554 -185.1935 -165.9645 0.0496 16.3369 -0.0546

JOB |

Energies

Energy Value Units
SCF Done: -2009.05289620 Eh
Zero-point correction 0.252728 Eh
Thermal correction to Energy 0.278155 Eh
Thermal correction to Enthalpy 0.279099 Eh
Thermal correction to Gibbs Free Energy 0.194519 Eh
Sum of electronic and zero-point Energies -2008.800168 Eh
Sum of electronic and thermal Energies -2008.774741 Eh
Sum of electronic and thermal Enthalpies -2008.773797 Eh
Sum of electronic and thermal Free Energies -2008.858377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 1.0196 0.0035 1.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8587 -184.6119 -170.1618 -0.0024 -20.8426 -0.0051

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