GENERAL INFO

Title: 000081694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1970.95955168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3443 -2.3659 -2.8450 10.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1601 -170.1033 -163.5819 -16.5691 13.3679 -1.4896

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Energies

Energy Value Units
SCF Done: -1970.95956243 Eh
Zero-point correction 0.244276 Eh
Thermal correction to Energy 0.269380 Eh
Thermal correction to Enthalpy 0.270325 Eh
Thermal correction to Gibbs Free Energy 0.188090 Eh
Sum of electronic and zero-point Energies -1970.715287 Eh
Sum of electronic and thermal Energies -1970.690182 Eh
Sum of electronic and thermal Enthalpies -1970.689238 Eh
Sum of electronic and thermal Free Energies -1970.771472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2841 -2.5999 2.8378 10.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8039 -169.5939 -164.0273 17.6107 13.2447 1.9304

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